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

C15H23ClN2O2 — CID 28983405

IUPACN,N-dibutyl-2-(chloromethyl)-4-nitroaniline
SMILESCCCCN(CCCC)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)15-8-7-14(18(19)20)11-13(15)12-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyVQSPYSXODKXYCL-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.74
Rot. Bonds9

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

N,N-dibutyl-2-(chloromethyl)-4-nitroaniline (PubChem CID 28983405) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N,N-dibutyl-2-(chloromethyl)-4-nitroaniline.

Molecular Properties

Compound NameN,N-dibutyl-2-(chloromethyl)-4-nitroaniline
PubChem CID28983405
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN,N-dibutyl-2-(chloromethyl)-4-nitroaniline
SMILESCCCCN(CCCC)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)15-8-7-14(18(19)20)11-13(15)12-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyVQSPYSXODKXYCL-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-(chloromethyl)-4-nitroaniline?
The IUPAC name of N,N-dibutyl-2-(chloromethyl)-4-nitroaniline (CID 28983405) is N,N-dibutyl-2-(chloromethyl)-4-nitroaniline.
What is the SMILES notation for N,N-dibutyl-2-(chloromethyl)-4-nitroaniline?
The canonical SMILES for N,N-dibutyl-2-(chloromethyl)-4-nitroaniline is CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of N,N-dibutyl-2-(chloromethyl)-4-nitroaniline?
The InChIKey is VQSPYSXODKXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-5-9-17(10-6-4-2)15-8-7-14(18(19)20)11-13(15)12-16/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of N,N-dibutyl-2-(chloromethyl)-4-nitroaniline?
N,N-dibutyl-2-(chloromethyl)-4-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-2-(chloromethyl)-4-nitroaniline is sourced from PubChem (CID 28983405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).