(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine

C18H20BrNO — CID 81367322

IUPAC(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@@H](C)NCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C18H20BrNO/c1-12-4-3-5-14(8-12)13(2)20-11-17-10-15-9-16(19)6-7-18(15)21-17/h3-9,13,17,20H,10-11H2,1-2H3/t13-,17?/m1/s1
InChIKeyLFCFJMQPRZNHAT-FWJOYPJLSA-N
MW346.27 g/mol
LogP4.41
Rot. Bonds4

About (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine

(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine (PubChem CID 81367322) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
PubChem CID81367322
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@@H](C)NCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C18H20BrNO/c1-12-4-3-5-14(8-12)13(2)20-11-17-10-15-9-16(19)6-7-18(15)21-17/h3-9,13,17,20H,10-11H2,1-2H3/t13-,17?/m1/s1
InChIKeyLFCFJMQPRZNHAT-FWJOYPJLSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
1-(3-fluorophenyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66361926
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyridin-2-ylethanamine
CID 81407675
(1R)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410662
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 66392017
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
(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-(4-bromo-2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 82777884
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine (CID 81367322) is (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine is Cc1cccc([C@@H](C)NCC2Cc3cc(Br)ccc3O2)c1.
What is the InChIKey of (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is LFCFJMQPRZNHAT-FWJOYPJLSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-4-3-5-14(8-12)13(2)20-11-17-10-15-9-16(19)6-7-18(15)21-17/h3-9,13,17,20H,10-11H2,1-2H3/t13-,17?/m1/s1.
What are the key properties of (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine?
(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 346.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 81367322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).