N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine

C15H15BrN2O2 — CID 60942332

IUPACN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-11(12-6-4-7-14(9-12)18(19)20)17-10-13-5-2-3-8-15(13)16/h2-9,11,17H,10H2,1H3
InChIKeyOTLPIPLSZMWZRK-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.21
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 60942332) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID60942332
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-11(12-6-4-7-14(9-12)18(19)20)17-10-13-5-2-3-8-15(13)16/h2-9,11,17H,10H2,1H3
InChIKeyOTLPIPLSZMWZRK-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.21
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

N-[(2-methoxyphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43180569
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 83232262
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine (CID 60942332) is N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine is CC(NCc1ccccc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is OTLPIPLSZMWZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-11(12-6-4-7-14(9-12)18(19)20)17-10-13-5-2-3-8-15(13)16/h2-9,11,17H,10H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 335.20 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 60942332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).