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

C17H18ClNO — CID 66392619

IUPAC(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
SMILESC[C@H](NCC1Cc2cc(Cl)ccc2O1)c1ccccc1
InChIInChI=1S/C17H18ClNO/c1-12(13-5-3-2-4-6-13)19-11-16-10-14-9-15(18)7-8-17(14)20-16/h2-9,12,16,19H,10-11H2,1H3/t12-,16?/m0/s1
InChIKeyQCAPCEHCFPVNQK-HKALDPMFSA-N
MW287.79 g/mol
LogP3.99
Rot. Bonds4

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

(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine (PubChem CID 66392619) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
PubChem CID66392619
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
SMILESC[C@H](NCC1Cc2cc(Cl)ccc2O1)c1ccccc1
InChIInChI=1S/C17H18ClNO/c1-12(13-5-3-2-4-6-13)19-11-16-10-14-9-15(18)7-8-17(14)20-16/h2-9,12,16,19H,10-11H2,1H3/t12-,16?/m0/s1
InChIKeyQCAPCEHCFPVNQK-HKALDPMFSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.99
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-(3-chlorophenyl)ethanamine
CID 81370641
(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-phenylethanamine
CID 79036025
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 66392607
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
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-cyclohexylethanamine
CID 66391635
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 66392610
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
(1R)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410662

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine (CID 66392619) is (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine is C[C@H](NCC1Cc2cc(Cl)ccc2O1)c1ccccc1.
What is the InChIKey of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine?
The InChIKey is QCAPCEHCFPVNQK-HKALDPMFSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12(13-5-3-2-4-6-13)19-11-16-10-14-9-15(18)7-8-17(14)20-16/h2-9,12,16,19H,10-11H2,1H3/t12-,16?/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine?
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine has a molecular weight of 287.79 g/mol, XLogP of 3.99, 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-phenylethanamine is sourced from PubChem (CID 66392619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).