(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine

C16H17Br2NO — CID 104865436

IUPAC(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C16H17Br2NO/c1-11(13-4-6-14(20-2)7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyOUXNNVRZNZYXBY-NSHDSACASA-N
MW399.13 g/mol
LogP5.07
Rot. Bonds5

About (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine

(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine (PubChem CID 104865436) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
PubChem CID104865436
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C16H17Br2NO/c1-11(13-4-6-14(20-2)7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyOUXNNVRZNZYXBY-NSHDSACASA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115693136
(1R)-N-[(3-bromo-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 105401602
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
CID 114985822
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
2-methoxy-5-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 62048765
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 106816973
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
N-[(3,5-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 62050092
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
N-(1H-indol-6-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 102911336

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine (CID 104865436) is (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine is COc1ccc([C@H](C)NCc2ccc(Br)c(Br)c2)cc1.
What is the InChIKey of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine?
The InChIKey is OUXNNVRZNZYXBY-NSHDSACASA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11(13-4-6-14(20-2)7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine?
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine has a molecular weight of 399.13 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 104865436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).