(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

C17H20BrNO2 — CID 81356463

IUPAC(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C17H20BrNO2/c1-12(13-7-9-15(18)10-8-13)19-11-14-5-4-6-16(20-2)17(14)21-3/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeyROZGADMZXQKTLB-LBPRGKRZSA-N
MW350.26 g/mol
LogP4.32
Rot. Bonds6

About (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (PubChem CID 81356463) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
PubChem CID81356463
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C17H20BrNO2/c1-12(13-7-9-15(18)10-8-13)19-11-14-5-4-6-16(20-2)17(14)21-3/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeyROZGADMZXQKTLB-LBPRGKRZSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromophenyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 81357004
(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172619
1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172357
(2S)-N-[(2,3-dimethoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 775451
N-[(2,3-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 54949454
N-[(2,3-dimethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 30611700
N-[(2,3-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371866
(1S)-1-(4-bromophenyl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 81354018
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
2-methoxy-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367015
1-(4-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791683

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine (CID 81356463) is (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is COc1cccc(CN[C@@H](C)c2ccc(Br)cc2)c1OC.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is ROZGADMZXQKTLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12(13-7-9-15(18)10-8-13)19-11-14-5-4-6-16(20-2)17(14)21-3/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81356463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).