3-(4-methylpentan-2-yl)aniline

C12H19N — CID 15215881

IUPAC3-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)c1cccc(N)c1
InChIInChI=1S/C12H19N/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-6,8-10H,7,13H2,1-3H3
InChIKeyDBYQQISFQQEWIM-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.42
Rot. Bonds3

About 3-(4-methylpentan-2-yl)aniline

3-(4-methylpentan-2-yl)aniline (PubChem CID 15215881) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-(4-methylpentan-2-yl)aniline
PubChem CID15215881
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)c1cccc(N)c1
InChIInChI=1S/C12H19N/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-6,8-10H,7,13H2,1-3H3
InChIKeyDBYQQISFQQEWIM-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
CID 114200282
4-[(2R)-2-(3-aminophenyl)propyl]phenol
CID 174733885
1-(3-aminophenyl)-2-[2-methylpropyl(propan-2-yl)amino]ethanol
CID 55055157
3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748804
2-(4-methylpentan-2-yl)benzene-1,3-diamine
CID 68636836
3-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 118363165
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
5-(3-chlorophenyl)hexane-2,3-diol
CID 83924628
4-(3-methylphenyl)pentan-2-amine
CID 64719404
(3-aminophenyl)-(4-propan-2-ylphenyl)methanol
CID 91678371
N-[1-(3-aminophenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857119
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61242032

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-yl)aniline?
The IUPAC name of 3-(4-methylpentan-2-yl)aniline (CID 15215881) is 3-(4-methylpentan-2-yl)aniline.
What is the SMILES notation for 3-(4-methylpentan-2-yl)aniline?
The canonical SMILES for 3-(4-methylpentan-2-yl)aniline is CC(C)CC(C)c1cccc(N)c1.
What is the InChIKey of 3-(4-methylpentan-2-yl)aniline?
The InChIKey is DBYQQISFQQEWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-6,8-10H,7,13H2,1-3H3.
What are the key properties of 3-(4-methylpentan-2-yl)aniline?
3-(4-methylpentan-2-yl)aniline has a molecular weight of 177.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yl)aniline is sourced from PubChem (CID 15215881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).