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

C16H17BrN2O2 — CID 104916353

IUPAC(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m0/s1
InChIKeyQMGCBHQGTXTFHL-LBPRGKRZSA-N
MW349.23 g/mol
LogP4.52
Rot. Bonds5

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

(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 104916353) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID104916353
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m0/s1
InChIKeyQMGCBHQGTXTFHL-LBPRGKRZSA-N
XLogP4.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 114381164
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine (CID 104916353) is (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1[C@H](C)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is QMGCBHQGTXTFHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-5-3-4-6-15(11)12(2)18-10-13-7-8-14(17)9-16(13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine?
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 349.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 104916353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).