(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine

C17H17Cl2NO — CID 81370641

IUPAC(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCC1Cc2cc(Cl)ccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2NO/c1-11(12-3-2-4-14(18)7-12)20-10-16-9-13-8-15(19)5-6-17(13)21-16/h2-8,11,16,20H,9-10H2,1H3/t11-,16?/m0/s1
InChIKeyJZDAVFSVCOXFNP-CHPOKUKFSA-N
MW322.24 g/mol
LogP4.65
Rot. Bonds4

About (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine

(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine (PubChem CID 81370641) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
PubChem CID81370641
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCC1Cc2cc(Cl)ccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2NO/c1-11(12-3-2-4-14(18)7-12)20-10-16-9-13-8-15(19)5-6-17(13)21-16/h2-8,11,16,20H,9-10H2,1H3/t11-,16?/m0/s1
InChIKeyJZDAVFSVCOXFNP-CHPOKUKFSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
CID 66392968
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 66392607
(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81367322
1-(3-fluorophenyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66361926
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66364892
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365797
1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 66392610
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine (CID 81370641) is (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine is C[C@H](NCC1Cc2cc(Cl)ccc2O1)c1cccc(Cl)c1.
What is the InChIKey of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The InChIKey is JZDAVFSVCOXFNP-CHPOKUKFSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-11(12-3-2-4-14(18)7-12)20-10-16-9-13-8-15(19)5-6-17(13)21-16/h2-8,11,16,20H,9-10H2,1H3/t11-,16?/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine?
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine has a molecular weight of 322.24 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 81370641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).