N,N-dibutyl-3-nitroaniline;hydrochloride

C14H23ClN2O2 — CID 163332973

IUPACN,N-dibutyl-3-nitroaniline;hydrochloride
SMILESCCCCN(CCCC)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(12-13)16(17)18;/h7-9,12H,3-6,10-11H2,1-2H3;1H
InChIKeyQCVCKFWIZITLSF-UHFFFAOYSA-N
MW286.80 g/mol
LogP4.42
Rot. Bonds8

About N,N-dibutyl-3-nitroaniline;hydrochloride

N,N-dibutyl-3-nitroaniline;hydrochloride (PubChem CID 163332973) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is N,N-dibutyl-3-nitroaniline;hydrochloride.

Molecular Properties

Compound NameN,N-dibutyl-3-nitroaniline;hydrochloride
PubChem CID163332973
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC NameN,N-dibutyl-3-nitroaniline;hydrochloride
SMILESCCCCN(CCCC)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(12-13)16(17)18;/h7-9,12H,3-6,10-11H2,1-2H3;1H
InChIKeyQCVCKFWIZITLSF-UHFFFAOYSA-N
XLogP4.42
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 54.42
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'}

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Related Compounds

N-butyl-3-nitro-N-(2-phenylethyl)aniline
CID 5152973
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
CID 4667559
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
N,N-dibutyl-3-methylaniline
CID 15332677
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
3-(dibutylamino)cyclohepta-2,4,6-trien-1-one
CID 21321486
N,N-dibutyl-6-nitropyridin-3-amine
CID 164526082
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N,N-dichloro-3-nitroaniline
CID 119097534
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-nitroaniline;hydrochloride?
The IUPAC name of N,N-dibutyl-3-nitroaniline;hydrochloride (CID 163332973) is N,N-dibutyl-3-nitroaniline;hydrochloride.
What is the SMILES notation for N,N-dibutyl-3-nitroaniline;hydrochloride?
The canonical SMILES for N,N-dibutyl-3-nitroaniline;hydrochloride is CCCCN(CCCC)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N,N-dibutyl-3-nitroaniline;hydrochloride?
The InChIKey is QCVCKFWIZITLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(12-13)16(17)18;/h7-9,12H,3-6,10-11H2,1-2H3;1H.
What are the key properties of N,N-dibutyl-3-nitroaniline;hydrochloride?
N,N-dibutyl-3-nitroaniline;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-nitroaniline;hydrochloride is sourced from PubChem (CID 163332973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).