3-(3-aminobutyl)-4-methylphenol

C11H17NO — CID 130001431

IUPAC3-(3-aminobutyl)-4-methylphenol
SMILESCc1ccc(O)cc1CCC(C)N
InChIInChI=1S/C11H17NO/c1-8-3-6-11(13)7-10(8)5-4-9(2)12/h3,6-7,9,13H,4-5,12H2,1-2H3
InChIKeyWYUAWVIQLKGLTL-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.98
Rot. Bonds3

About 3-(3-aminobutyl)-4-methylphenol

3-(3-aminobutyl)-4-methylphenol (PubChem CID 130001431) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(3-aminobutyl)-4-methylphenol.

Molecular Properties

Compound Name3-(3-aminobutyl)-4-methylphenol
PubChem CID130001431
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(3-aminobutyl)-4-methylphenol
SMILESCc1ccc(O)cc1CCC(C)N
InChIInChI=1S/C11H17NO/c1-8-3-6-11(13)7-10(8)5-4-9(2)12/h3,6-7,9,13H,4-5,12H2,1-2H3
InChIKeyWYUAWVIQLKGLTL-UHFFFAOYSA-N
XLogP1.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3S)-3-aminobutyl]-4-methylphenol
CID 130741104
(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
3-butyl-4-methylphenol;2-methylhexane
CID 142056802
2-(3-aminobutyl)-5-hydroxybenzonitrile
CID 130054358
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
4-(2,3-difluoro-4-methylphenyl)butan-2-amine
CID 107514336
4-(3-aminobutyl)-3-methylaniline
CID 130001530
3-but-3-enyl-4-methylphenol
CID 59165328
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
ethane;3-ethyl-4-methylphenol;2-methylbutane;propane
CID 142020100
4-amino-2-(3-aminobutyl)phenol
CID 84657538
2-(3-aminobutyl)-4,5-difluorophenol
CID 141202950

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutyl)-4-methylphenol?
The IUPAC name of 3-(3-aminobutyl)-4-methylphenol (CID 130001431) is 3-(3-aminobutyl)-4-methylphenol.
What is the SMILES notation for 3-(3-aminobutyl)-4-methylphenol?
The canonical SMILES for 3-(3-aminobutyl)-4-methylphenol is Cc1ccc(O)cc1CCC(C)N.
What is the InChIKey of 3-(3-aminobutyl)-4-methylphenol?
The InChIKey is WYUAWVIQLKGLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-3-6-11(13)7-10(8)5-4-9(2)12/h3,6-7,9,13H,4-5,12H2,1-2H3.
What are the key properties of 3-(3-aminobutyl)-4-methylphenol?
3-(3-aminobutyl)-4-methylphenol has a molecular weight of 179.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutyl)-4-methylphenol is sourced from PubChem (CID 130001431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).