(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine

C17H20BrNO — CID 81349676

IUPAC(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCOc1ccc(Br)cc1CN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C17H20BrNO/c1-12-4-6-14(7-5-12)13(2)19-11-15-10-16(18)8-9-17(15)20-3/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1
InChIKeyFYZZFACNUCDSNC-ZDUSSCGKSA-N
MW334.26 g/mol
LogP4.62
Rot. Bonds5

About (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine

(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 81349676) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID81349676
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCOc1ccc(Br)cc1CN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C17H20BrNO/c1-12-4-6-14(7-5-12)13(2)19-11-15-10-16(18)8-9-17(15)20-3/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1
InChIKeyFYZZFACNUCDSNC-ZDUSSCGKSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43217110
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78950918
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
(1R)-N-[(2-methoxy-5-methylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363923
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,6-difluorophenyl)ethanamine
CID 60946076
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43225422
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine (CID 81349676) is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine is COc1ccc(Br)cc1CN[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is FYZZFACNUCDSNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12-4-6-14(7-5-12)13(2)19-11-15-10-16(18)8-9-17(15)20-3/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine?
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 81349676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).