1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine

C76H98Cl2F2N6O6 — CID 158198858

IUPAC1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine
SMILESCNC[C@@H]1OCc2c(C3CCC3)cccc21.CNC[C@@H]1OCc2c(Cl)cccc21.CNC[C@H]1OCc2c(C3CCC3)cccc21.CNC[C@H]1OCc2c(Cl)cccc21.Fc1cccc2c1[C@@H](CNC1CCC1)OCC2.Fc1cccc2c1[C@H](CNC1CCC1)OCC2
InChIInChI=1S/2C14H18FNO.2C14H19NO.2C10H12ClNO/c2*15-12-6-1-3-10-7-8-17-13(14(10)12)9-16-11-4-2-5-11;2*1-15-8-14-12-7-3-6-11(10-4-2-5-10)13(12)9-16-14;2*1-12-5-10-7-3-2-4-9(11)8(7)6-13-10/h2*1,3,6,11,13,16H,2,4-5,7-9H2;2*3,6-7,10,14-15H,2,4-5,8-9H2,1H3;2*2-4,10,12H,5-6H2,1H3/t2*13-;2*14-;2*10-/m101010/s1
InChIKeyGARJREFUCQANAK-SQRKWUAJSA-N
MW1300.56 g/mol
LogP14.91
Rot. Bonds16

About 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine

1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine (PubChem CID 158198858) has the molecular formula C76H98Cl2F2N6O6 and a molecular weight of 1300.56 g/mol. Its IUPAC name is 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine.

Molecular Properties

Compound Name1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine
PubChem CID158198858
Molecular FormulaC76H98Cl2F2N6O6
Molecular Weight1300.56 g/mol
Exact Mass1298.69
IUPAC Name1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine
SMILESCNC[C@@H]1OCc2c(C3CCC3)cccc21.CNC[C@@H]1OCc2c(Cl)cccc21.CNC[C@H]1OCc2c(C3CCC3)cccc21.CNC[C@H]1OCc2c(Cl)cccc21.Fc1cccc2c1[C@@H](CNC1CCC1)OCC2.Fc1cccc2c1[C@H](CNC1CCC1)OCC2
InChIInChI=1S/2C14H18FNO.2C14H19NO.2C10H12ClNO/c2*15-12-6-1-3-10-7-8-17-13(14(10)12)9-16-11-4-2-5-11;2*1-15-8-14-12-7-3-6-11(10-4-2-5-10)13(12)9-16-14;2*1-12-5-10-7-3-2-4-9(11)8(7)6-13-10/h2*1,3,6,11,13,16H,2,4-5,7-9H2;2*3,6-7,10,14-15H,2,4-5,8-9H2,1H3;2*2-4,10,12H,5-6H2,1H3/t2*13-;2*14-;2*10-/m101010/s1
InChIKeyGARJREFUCQANAK-SQRKWUAJSA-N
XLogP14.91
TPSA127.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.56
LogP ≤ 514.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine?
The IUPAC name of 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine (CID 158198858) is 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine.
What is the SMILES notation for 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine?
The canonical SMILES for 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine is CNC[C@@H]1OCc2c(C3CCC3)cccc21.CNC[C@@H]1OCc2c(Cl)cccc21.CNC[C@H]1OCc2c(C3CCC3)cccc21.CNC[C@H]1OCc2c(Cl)cccc21.Fc1cccc2c1[C@@H](CNC1CCC1)OCC2.Fc1cccc2c1[C@H](CNC1CCC1)OCC2.
What is the InChIKey of 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine?
The InChIKey is GARJREFUCQANAK-SQRKWUAJSA-N. The full InChI is InChI=1S/2C14H18FNO.2C14H19NO.2C10H12ClNO/c2*15-12-6-1-3-10-7-8-17-13(14(10)12)9-16-11-4-2-5-11;2*1-15-8-14-12-7-3-6-11(10-4-2-5-10)13(12)9-16-14;2*1-12-5-10-7-3-2-4-9(11)8(7)6-13-10/h2*1,3,6,11,13,16H,2,4-5,7-9H2;2*3,6-7,10,14-15H,2,4-5,8-9H2,1H3;2*2-4,10,12H,5-6H2,1H3/t2*13-;2*14-;2*10-/m101010/s1.
What are the key properties of 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine?
1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine has a molecular weight of 1300.56 g/mol, XLogP of 14.91, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine is sourced from PubChem (CID 158198858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).