3-methyl-5-(2-methylpropyl)aniline

C11H17N — CID 107579541

IUPAC3-methyl-5-(2-methylpropyl)aniline
SMILESCc1cc(N)cc(CC(C)C)c1
InChIInChI=1S/C11H17N/c1-8(2)4-10-5-9(3)6-11(12)7-10/h5-8H,4,12H2,1-3H3
InChIKeyKCHOEAVQXTXLEJ-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.78
Rot. Bonds2

About 3-methyl-5-(2-methylpropyl)aniline

3-methyl-5-(2-methylpropyl)aniline (PubChem CID 107579541) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropyl)aniline
PubChem CID107579541
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-methyl-5-(2-methylpropyl)aniline
SMILESCc1cc(N)cc(CC(C)C)c1
InChIInChI=1S/C11H17N/c1-8(2)4-10-5-9(3)6-11(12)7-10/h5-8H,4,12H2,1-3H3
InChIKeyKCHOEAVQXTXLEJ-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropyl)aniline?
The IUPAC name of 3-methyl-5-(2-methylpropyl)aniline (CID 107579541) is 3-methyl-5-(2-methylpropyl)aniline.
What is the SMILES notation for 3-methyl-5-(2-methylpropyl)aniline?
The canonical SMILES for 3-methyl-5-(2-methylpropyl)aniline is Cc1cc(N)cc(CC(C)C)c1.
What is the InChIKey of 3-methyl-5-(2-methylpropyl)aniline?
The InChIKey is KCHOEAVQXTXLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)4-10-5-9(3)6-11(12)7-10/h5-8H,4,12H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylpropyl)aniline?
3-methyl-5-(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-5-(2-methylpropyl)aniline is sourced from PubChem (CID 107579541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).