[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine

C17H18ClNO2 — CID 66362855

IUPAC[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine
SMILESCc1ccc2c(c1)CC(COc1ccc(CN)cc1Cl)O2
InChIInChI=1S/C17H18ClNO2/c1-11-2-4-16-13(6-11)8-14(21-16)10-20-17-5-3-12(9-19)7-15(17)18/h2-7,14H,8-10,19H2,1H3
InChIKeyPUDLJNAOACIBES-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.49
Rot. Bonds4

About [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine

[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine (PubChem CID 66362855) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine
PubChem CID66362855
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine
SMILESCc1ccc2c(c1)CC(COc1ccc(CN)cc1Cl)O2
InChIInChI=1S/C17H18ClNO2/c1-11-2-4-16-13(6-11)8-14(21-16)10-20-17-5-3-12(9-19)7-15(17)18/h2-7,14H,8-10,19H2,1H3
InChIKeyPUDLJNAOACIBES-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine (CID 66362855) is [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine is Cc1ccc2c(c1)CC(COc1ccc(CN)cc1Cl)O2.
What is the InChIKey of [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine?
The InChIKey is PUDLJNAOACIBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-2-4-16-13(6-11)8-14(21-16)10-20-17-5-3-12(9-19)7-15(17)18/h2-7,14H,8-10,19H2,1H3.
What are the key properties of [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine?
[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine has a molecular weight of 303.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 66362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).