N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline

C16H17BrN2O2 — CID 43769059

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-3-12-4-7-14(8-5-12)18-11-13-6-9-15(17)16(10-13)19(20)21/h4-10,18H,2-3,11H2,1H3
InChIKeyNHIYCVKTBQLGAV-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.92
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline

N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline (PubChem CID 43769059) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
PubChem CID43769059
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-3-12-4-7-14(8-5-12)18-11-13-6-9-15(17)16(10-13)19(20)21/h4-10,18H,2-3,11H2,1H3
InChIKeyNHIYCVKTBQLGAV-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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]-4-propylaniline 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

4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline (CID 43769059) is N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline is CCCc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline?
The InChIKey is NHIYCVKTBQLGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-3-12-4-7-14(8-5-12)18-11-13-6-9-15(17)16(10-13)19(20)21/h4-10,18H,2-3,11H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline has a molecular weight of 349.23 g/mol, XLogP of 4.92, 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]-4-propylaniline is sourced from PubChem (CID 43769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).