2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine

C14H19ClN2O2 — CID 79328759

IUPAC2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)CC
InChIInChI=1S/C14H19ClN2O2/c1-3-7-16-10-11(4-2)8-12-5-6-13(15)14(9-12)17(18)19/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyQXEQSKUMSBBNCD-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.04
Rot. Bonds7

About 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine

2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine (PubChem CID 79328759) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
PubChem CID79328759
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)CC
InChIInChI=1S/C14H19ClN2O2/c1-3-7-16-10-11(4-2)8-12-5-6-13(15)14(9-12)17(18)19/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyQXEQSKUMSBBNCD-UHFFFAOYSA-N
XLogP4.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-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

3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339950
2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79330384
1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 79334466
2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085
2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
CID 79334404

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine (CID 79328759) is 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)CC.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine?
The InChIKey is QXEQSKUMSBBNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-7-16-10-11(4-2)8-12-5-6-13(15)14(9-12)17(18)19/h5-6,8-9,16H,3-4,7,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine?
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine has a molecular weight of 282.77 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).