N,N-dibutyl-4-(chloromethyl)-2-nitroaniline

C15H23ClN2O2 — CID 28983406

IUPACN,N-dibutyl-4-(chloromethyl)-2-nitroaniline
SMILESCCCCN(CCCC)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)14-8-7-13(12-16)11-15(14)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyMWGHMXSUWKXCCF-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.74
Rot. Bonds9

About N,N-dibutyl-4-(chloromethyl)-2-nitroaniline

N,N-dibutyl-4-(chloromethyl)-2-nitroaniline (PubChem CID 28983406) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N,N-dibutyl-4-(chloromethyl)-2-nitroaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-(chloromethyl)-2-nitroaniline
PubChem CID28983406
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN,N-dibutyl-4-(chloromethyl)-2-nitroaniline
SMILESCCCCN(CCCC)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)14-8-7-13(12-16)11-15(14)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyMWGHMXSUWKXCCF-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-4-(chloromethyl)-2-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

[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79850563
N,N-didecyl-4,5-diiodo-2-nitroaniline
CID 10919462
N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-(chloromethyl)-2-nitroaniline?
The IUPAC name of N,N-dibutyl-4-(chloromethyl)-2-nitroaniline (CID 28983406) is N,N-dibutyl-4-(chloromethyl)-2-nitroaniline.
What is the SMILES notation for N,N-dibutyl-4-(chloromethyl)-2-nitroaniline?
The canonical SMILES for N,N-dibutyl-4-(chloromethyl)-2-nitroaniline is CCCCN(CCCC)c1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dibutyl-4-(chloromethyl)-2-nitroaniline?
The InChIKey is MWGHMXSUWKXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)14-8-7-13(12-16)11-15(14)18(19)20/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of N,N-dibutyl-4-(chloromethyl)-2-nitroaniline?
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline has a molecular weight of 298.81 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-(chloromethyl)-2-nitroaniline is sourced from PubChem (CID 28983406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).