N-butyl-3-nitro-N-(2-phenylethyl)aniline

C18H22N2O2 — CID 5152973

IUPACN-butyl-3-nitro-N-(2-phenylethyl)aniline
SMILESCCCCN(CCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O2/c1-2-3-13-19(14-12-16-8-5-4-6-9-16)17-10-7-11-18(15-17)20(21)22/h4-11,15H,2-3,12-14H2,1H3
InChIKeyABRPAXUUSXVPHX-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.44
Rot. Bonds8

About N-butyl-3-nitro-N-(2-phenylethyl)aniline

N-butyl-3-nitro-N-(2-phenylethyl)aniline (PubChem CID 5152973) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-butyl-3-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound NameN-butyl-3-nitro-N-(2-phenylethyl)aniline
PubChem CID5152973
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-butyl-3-nitro-N-(2-phenylethyl)aniline
SMILESCCCCN(CCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O2/c1-2-3-13-19(14-12-16-8-5-4-6-9-16)17-10-7-11-18(15-17)20(21)22/h4-11,15H,2-3,12-14H2,1H3
InChIKeyABRPAXUUSXVPHX-UHFFFAOYSA-N
XLogP4.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.44
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,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
CID 4667559
ethane;N'-(3-ethylphenyl)-N,N-dimethyl-N'-(2-phenylethyl)propane-1,3-diamine
CID 143170107
2-[3-(dibutylamino)phenyl]ethanol
CID 101199746
3-(dibutylamino)cyclohepta-2,4,6-trien-1-one
CID 21321486
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
3-nitro-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 11624890
3-chloro-N,N-bis(2-phenylethyl)aniline
CID 3851845
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323
N,N-dibutyl-3-methylaniline
CID 15332677

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of N-butyl-3-nitro-N-(2-phenylethyl)aniline (CID 5152973) is N-butyl-3-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for N-butyl-3-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for N-butyl-3-nitro-N-(2-phenylethyl)aniline is CCCCN(CCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-nitro-N-(2-phenylethyl)aniline?
The InChIKey is ABRPAXUUSXVPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-3-13-19(14-12-16-8-5-4-6-9-16)17-10-7-11-18(15-17)20(21)22/h4-11,15H,2-3,12-14H2,1H3.
What are the key properties of N-butyl-3-nitro-N-(2-phenylethyl)aniline?
N-butyl-3-nitro-N-(2-phenylethyl)aniline has a molecular weight of 298.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 5152973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).