3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline

C16H15BrN2O2 — CID 82863062

IUPAC3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O2/c17-15-9-14(7-8-16(15)19(20)21)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2
InChIKeyIZECIIPCSWNORH-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.85
Rot. Bonds5

About 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline

3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline (PubChem CID 82863062) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
PubChem CID82863062
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O2/c17-15-9-14(7-8-16(15)19(20)21)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2
InChIKeyIZECIIPCSWNORH-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.85
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 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline 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

3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline (CID 82863062) is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline?
The InChIKey is IZECIIPCSWNORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-15-9-14(7-8-16(15)19(20)21)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2.
What are the key properties of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline?
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline has a molecular weight of 347.21 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82863062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).