N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine

C15H23ClN2O2 — CID 43350299

IUPACN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)12-13-7-8-14(16)15(11-13)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyCVEAYBXOZOANKK-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.65
Rot. Bonds9

About N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine

N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine (PubChem CID 43350299) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
PubChem CID43350299
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)12-13-7-8-14(16)15(11-13)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyCVEAYBXOZOANKK-UHFFFAOYSA-N
XLogP4.65
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.65
H-Bond Donors ≤ 50
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-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-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-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62184589
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63479877

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine (CID 43350299) is N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine is CCCCN(CCCC)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine?
The InChIKey is CVEAYBXOZOANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)12-13-7-8-14(16)15(11-13)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine?
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine has a molecular weight of 298.81 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 43350299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).