(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine

C17H20BrNO2 — CID 81354425

IUPAC(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2cc(OC)ccc2Br)c1
InChIInChI=1S/C17H20BrNO2/c1-12(13-5-4-6-15(9-13)20-2)19-11-14-10-16(21-3)7-8-17(14)18/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeySXLPAORNZWPJBH-LBPRGKRZSA-N
MW350.26 g/mol
LogP4.32
Rot. Bonds6

About (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine

(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 81354425) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID81354425
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2cc(OC)ccc2Br)c1
InChIInChI=1S/C17H20BrNO2/c1-12(13-5-4-6-15(9-13)20-2)19-11-14-10-16(21-3)7-8-17(14)18/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeySXLPAORNZWPJBH-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

3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
CID 103827970
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
N-[(2-bromo-4-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115556675
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376064
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
N-[(2,3-dimethylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 60960692
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376213

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 81354425) is (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@H](C)NCc2cc(OC)ccc2Br)c1.
What is the InChIKey of (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is SXLPAORNZWPJBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12(13-5-4-6-15(9-13)20-2)19-11-14-10-16(21-3)7-8-17(14)18/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)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)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 81354425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).