3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine

C15H25N — CID 81019471

IUPAC3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cccc(C(C)CCNCC(C)C)c1
InChIInChI=1S/C15H25N/c1-12(2)11-16-9-8-14(4)15-7-5-6-13(3)10-15/h5-7,10,12,14,16H,8-9,11H2,1-4H3
InChIKeyHAIKBAYIMVBRBT-UHFFFAOYSA-N
MW219.37 g/mol
LogP3.73
Rot. Bonds6

About 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine

3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 81019471) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
PubChem CID81019471
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cccc(C(C)CCNCC(C)C)c1
InChIInChI=1S/C15H25N/c1-12(2)11-16-9-8-14(4)15-7-5-6-13(3)10-15/h5-7,10,12,14,16H,8-9,11H2,1-4H3
InChIKeyHAIKBAYIMVBRBT-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019920
N-[2-(3-methylphenyl)ethyl]-3-phenylbutan-1-amine
CID 62313909
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81020042
3-(3,5-difluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 81015226
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine
CID 79431817
3-(3-methylphenyl)butyl formate
CID 175435765
4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
CID 55091999
2-(3-methylphenyl)propan-1-ol
CID 21478686
N-ethyl-3-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 116546419
N-[2-cyclohexyl-2-(3-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 79436985

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine (CID 81019471) is 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine is Cc1cccc(C(C)CCNCC(C)C)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is HAIKBAYIMVBRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-12(2)11-16-9-8-14(4)15-7-5-6-13(3)10-15/h5-7,10,12,14,16H,8-9,11H2,1-4H3.
What are the key properties of 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 219.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81019471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).