4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol

C13H27NO — CID 71071235

IUPAC4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
SMILESCC1CCCC(C)C1N(C)CCCCO
InChIInChI=1S/C13H27NO/c1-11-7-6-8-12(2)13(11)14(3)9-4-5-10-15/h11-13,15H,4-10H2,1-3H3
InChIKeyXBRAHMVPQNRNKX-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.52
Rot. Bonds5

About 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol

4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol (PubChem CID 71071235) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
PubChem CID71071235
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
SMILESCC1CCCC(C)C1N(C)CCCCO
InChIInChI=1S/C13H27NO/c1-11-7-6-8-12(2)13(11)14(3)9-4-5-10-15/h11-13,15H,4-10H2,1-3H3
InChIKeyXBRAHMVPQNRNKX-UHFFFAOYSA-N
XLogP2.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The IUPAC name of 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol (CID 71071235) is 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol.
What is the SMILES notation for 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The canonical SMILES for 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol is CC1CCCC(C)C1N(C)CCCCO.
What is the InChIKey of 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The InChIKey is XBRAHMVPQNRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11-7-6-8-12(2)13(11)14(3)9-4-5-10-15/h11-13,15H,4-10H2,1-3H3.
What are the key properties of 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol is sourced from PubChem (CID 71071235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).