4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline

C12H15ClN2O2 — CID 64917775

IUPAC4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
SMILESCCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C12H15ClN2O2/c1-2-11(8-3-4-8)14-9-5-6-10(13)12(7-9)15(16)17/h5-8,11,14H,2-4H2,1H3
InChIKeyXQIUNEYTTJAAJH-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.85
Rot. Bonds5

About 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline

4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline (PubChem CID 64917775) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
PubChem CID64917775
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline
SMILESCCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C12H15ClN2O2/c1-2-11(8-3-4-8)14-9-5-6-10(13)12(7-9)15(16)17/h5-8,11,14H,2-4H2,1H3
InChIKeyXQIUNEYTTJAAJH-UHFFFAOYSA-N
XLogP3.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.85
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 4-chloro-N-(1-cyclopropylpropyl)-3-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-(1-cyclopropylpropyl)-4-nitroaniline
CID 82864937
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859060
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
2-chloro-N-(1-cyclopropylpropyl)-3-nitropyridin-4-amine
CID 18001633
3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
4-chloro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline?
The IUPAC name of 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline (CID 64917775) is 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline?
The canonical SMILES for 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline is CCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline?
The InChIKey is XQIUNEYTTJAAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-2-11(8-3-4-8)14-9-5-6-10(13)12(7-9)15(16)17/h5-8,11,14H,2-4H2,1H3.
What are the key properties of 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline?
4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline has a molecular weight of 254.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyclopropylpropyl)-3-nitroaniline is sourced from PubChem (CID 64917775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).