N-(1-nitrobutan-2-yl)aniline

C10H14N2O2 — CID 46867089

IUPACN-(1-nitrobutan-2-yl)aniline
SMILESCCC(C[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C10H14N2O2/c1-2-9(8-12(13)14)11-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyXIGMMGNYPWDETR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.15
Rot. Bonds5

About N-(1-nitrobutan-2-yl)aniline

N-(1-nitrobutan-2-yl)aniline (PubChem CID 46867089) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is N-(1-nitrobutan-2-yl)aniline.

Molecular Properties

Compound NameN-(1-nitrobutan-2-yl)aniline
PubChem CID46867089
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC NameN-(1-nitrobutan-2-yl)aniline
SMILESCCC(C[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C10H14N2O2/c1-2-9(8-12(13)14)11-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
InChIKeyXIGMMGNYPWDETR-UHFFFAOYSA-N
XLogP2.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-(1-nitrobutan-2-yl)aniline 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-pent-1-yn-3-ylaniline
CID 91154243
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
(2-nitro-1-phenylethyl)benzene
CID 11521460
3-anilinopentanoylcarbamic acid
CID 69429272
ethyl (3S)-3-anilinopentanoate
CID 101375253
N-undecan-3-ylaniline
CID 171755615
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262
2-anilino-4,4-dinitrobutanoic acid
CID 143450894
4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine
CID 19781413
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670

Frequently Asked Questions

What is the IUPAC name of N-(1-nitrobutan-2-yl)aniline?
The IUPAC name of N-(1-nitrobutan-2-yl)aniline (CID 46867089) is N-(1-nitrobutan-2-yl)aniline.
What is the SMILES notation for N-(1-nitrobutan-2-yl)aniline?
The canonical SMILES for N-(1-nitrobutan-2-yl)aniline is CCC(C[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of N-(1-nitrobutan-2-yl)aniline?
The InChIKey is XIGMMGNYPWDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-9(8-12(13)14)11-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3.
What are the key properties of N-(1-nitrobutan-2-yl)aniline?
N-(1-nitrobutan-2-yl)aniline has a molecular weight of 194.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-nitrobutan-2-yl)aniline is sourced from PubChem (CID 46867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).