N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine

C16H17BrN2O2 — CID 43223332

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
SMILESCC(CNCc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17BrN2O2/c1-12(14-5-3-2-4-6-14)10-18-11-13-7-8-15(17)16(9-13)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyNEMDFUJYQRBIQP-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.25
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine (PubChem CID 43223332) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
PubChem CID43223332
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
SMILESCC(CNCc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17BrN2O2/c1-12(14-5-3-2-4-6-14)10-18-11-13-7-8-15(17)16(9-13)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyNEMDFUJYQRBIQP-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.25
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'}

Analyze N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43434700
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine (CID 43223332) is N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine is CC(CNCc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The InChIKey is NEMDFUJYQRBIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-12(14-5-3-2-4-6-14)10-18-11-13-7-8-15(17)16(9-13)19(20)21/h2-9,12,18H,10-11H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine has a molecular weight of 349.23 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 43223332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).