1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol

C13H27NOS — CID 103090561

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1(CN)CCC(C)CC1
InChIInChI=1S/C13H27NOS/c1-11-5-7-13(10-14,8-6-11)12(15)4-3-9-16-2/h11-12,15H,3-10,14H2,1-2H3
InChIKeyQIAVQNUWQJBXOK-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.65
Rot. Bonds6

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol

1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol (PubChem CID 103090561) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol
PubChem CID103090561
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1(CN)CCC(C)CC1
InChIInChI=1S/C13H27NOS/c1-11-5-7-13(10-14,8-6-11)12(15)4-3-9-16-2/h11-12,15H,3-10,14H2,1-2H3
InChIKeyQIAVQNUWQJBXOK-UHFFFAOYSA-N
XLogP2.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(aminomethyl)cyclobutyl]-3-methylsulfanylpropan-1-ol
CID 79138497
1-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxy-3-methylbutan-1-ol
CID 106676604
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]octan-1-ol
CID 79124774
(1R)-1-[1-(aminomethyl)-3-methylcyclobutyl]pentan-1-ol
CID 97035451
1-[1-(aminomethyl)-4-propylcyclohexyl]butan-1-ol
CID 79137820
[1-(aminomethyl)-4-methylcyclohexyl]-(4-tert-butylcyclohexyl)methanol
CID 104576136
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-methoxyethanol
CID 112752648
1-[1-(aminomethyl)-3-methylcyclopentyl]-3,3-dimethylbutan-1-ol
CID 79138322
[1-(aminomethyl)-4-methylcyclohexyl]-(3,5-dimethoxyphenyl)methanol
CID 79123901
1-[1-(aminomethyl)cyclohexyl]-3-ethylsulfanylpropan-1-ol
CID 116505141
1-(1-hydroxypentyl)-4-methylcyclohexan-1-ol
CID 103452288
1-[1-(aminomethyl)cyclobutyl]-3-cyclopropylpropan-1-ol
CID 165447050

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol (CID 103090561) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol is CSCCCC(O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol?
The InChIKey is QIAVQNUWQJBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11-5-7-13(10-14,8-6-11)12(15)4-3-9-16-2/h11-12,15H,3-10,14H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol?
1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103090561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).