3-methyl-4-(2-methylpropyl)aniline

C11H17N — CID 63889098

IUPAC3-methyl-4-(2-methylpropyl)aniline
SMILESCc1cc(N)ccc1CC(C)C
InChIInChI=1S/C11H17N/c1-8(2)6-10-4-5-11(12)7-9(10)3/h4-5,7-8H,6,12H2,1-3H3
InChIKeyYYWDZTWJZUSDQU-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.78
Rot. Bonds2

About 3-methyl-4-(2-methylpropyl)aniline

3-methyl-4-(2-methylpropyl)aniline (PubChem CID 63889098) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropyl)aniline
PubChem CID63889098
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-methyl-4-(2-methylpropyl)aniline
SMILESCc1cc(N)ccc1CC(C)C
InChIInChI=1S/C11H17N/c1-8(2)6-10-4-5-11(12)7-9(10)3/h4-5,7-8H,6,12H2,1-3H3
InChIKeyYYWDZTWJZUSDQU-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.78
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

4-(3-aminobutyl)-3-methylaniline
CID 130001530
3-methyl-4-(propan-2-yloxymethyl)aniline
CID 117219815
(4-amino-2-methylphenyl)methanethiol
CID 117219903
4-amino-2-(2-methylpropyl)phenol
CID 56609860
3-methyl-4-(methylaminomethyl)aniline
CID 45078678
1,2,4-trimethyl-5-(2-methylpropyl)benzene
CID 22968949
4-benzyl-3-methylaniline
CID 12846586
5-fluoro-2-(2-methylpropyl)aniline
CID 105433538
CID 162253239
CID 162253239
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-[1-(4-amino-2-methylphenyl)ethyl]-3-methylaniline
CID 688047
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropyl)aniline?
The IUPAC name of 3-methyl-4-(2-methylpropyl)aniline (CID 63889098) is 3-methyl-4-(2-methylpropyl)aniline.
What is the SMILES notation for 3-methyl-4-(2-methylpropyl)aniline?
The canonical SMILES for 3-methyl-4-(2-methylpropyl)aniline is Cc1cc(N)ccc1CC(C)C.
What is the InChIKey of 3-methyl-4-(2-methylpropyl)aniline?
The InChIKey is YYWDZTWJZUSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)6-10-4-5-11(12)7-9(10)3/h4-5,7-8H,6,12H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methylpropyl)aniline?
3-methyl-4-(2-methylpropyl)aniline has a molecular weight of 163.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropyl)aniline is sourced from PubChem (CID 63889098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).