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

C15H15Br2N — CID 114985822

IUPAC(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1
InChIInChI=1S/C15H15Br2N/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16)15(17)9-12/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyRWMQDPFSNNQBRX-NSHDSACASA-N
MW369.10 g/mol
LogP5.06
Rot. Bonds4

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

(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine (PubChem CID 114985822) has the molecular formula C15H15Br2N and a molecular weight of 369.10 g/mol. Its IUPAC name is (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
PubChem CID114985822
Molecular FormulaC15H15Br2N
Molecular Weight369.10 g/mol
Exact Mass366.96
IUPAC Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1
InChIInChI=1S/C15H15Br2N/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16)15(17)9-12/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyRWMQDPFSNNQBRX-NSHDSACASA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.10
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
CID 104865453
N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115693136
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 104865436
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104865448
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine (CID 114985822) is (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine is C[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1.
What is the InChIKey of (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine?
The InChIKey is RWMQDPFSNNQBRX-NSHDSACASA-N. The full InChI is InChI=1S/C15H15Br2N/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16)15(17)9-12/h2-9,11,18H,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine?
(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine has a molecular weight of 369.10 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 114985822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).