4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol

C13H21NO — CID 81356259

IUPAC4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
SMILESCc1ccc([C@@H](C)NCCCCO)cc1
InChIInChI=1S/C13H21NO/c1-11-5-7-13(8-6-11)12(2)14-9-3-4-10-15/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyKACTXKUVGXUVCJ-GFCCVEGCSA-N
MW207.32 g/mol
LogP2.42
Rot. Bonds6

About 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol

4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol (PubChem CID 81356259) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
PubChem CID81356259
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
SMILESCc1ccc([C@@H](C)NCCCCO)cc1
InChIInChI=1S/C13H21NO/c1-11-5-7-13(8-6-11)12(2)14-9-3-4-10-15/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyKACTXKUVGXUVCJ-GFCCVEGCSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
5-[[(1S)-1-(4-bromophenyl)ethyl]amino]pentan-1-ol
CID 81360207
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
5-methyl-N-[1-(4-methylphenyl)ethyl]hexan-1-amine
CID 115325063
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
6-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-1-ol
CID 107703538
5-[[(1S)-1-pyridin-4-ylethyl]amino]pentan-1-ol
CID 81410455
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol (CID 81356259) is 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol is Cc1ccc([C@@H](C)NCCCCO)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol?
The InChIKey is KACTXKUVGXUVCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO/c1-11-5-7-13(8-6-11)12(2)14-9-3-4-10-15/h5-8,12,14-15H,3-4,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol?
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 81356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).