4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol

C12H25NO — CID 64731694

IUPAC4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol
SMILESCC1CC(C)CC(NCCCCO)C1
InChIInChI=1S/C12H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14/h10-14H,3-9H2,1-2H3
InChIKeyYJCFEYRPNWKYDL-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.17
Rot. Bonds5

About 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol

4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol (PubChem CID 64731694) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol
PubChem CID64731694
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol
SMILESCC1CC(C)CC(NCCCCO)C1
InChIInChI=1S/C12H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14/h10-14H,3-9H2,1-2H3
InChIKeyYJCFEYRPNWKYDL-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol?
The IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol (CID 64731694) is 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol?
The canonical SMILES for 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol is CC1CC(C)CC(NCCCCO)C1.
What is the InChIKey of 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol?
The InChIKey is YJCFEYRPNWKYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14/h10-14H,3-9H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol?
4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol has a molecular weight of 199.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexyl)amino]butan-1-ol is sourced from PubChem (CID 64731694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).