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

C13H27NO — CID 71071239

IUPAC1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
SMILESCCCC(O)N(C)C1C(C)CCCC1C
InChIInChI=1S/C13H27NO/c1-5-7-12(15)14(4)13-10(2)8-6-9-11(13)3/h10-13,15H,5-9H2,1-4H3
InChIKeyIQPUSTFLRDHLMT-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.86
Rot. Bonds4

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

1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol (PubChem CID 71071239) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol.

Molecular Properties

Compound Name1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
PubChem CID71071239
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol
SMILESCCCC(O)N(C)C1C(C)CCCC1C
InChIInChI=1S/C13H27NO/c1-5-7-12(15)14(4)13-10(2)8-6-9-11(13)3/h10-13,15H,5-9H2,1-4H3
InChIKeyIQPUSTFLRDHLMT-UHFFFAOYSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The IUPAC name of 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol (CID 71071239) is 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol.
What is the SMILES notation for 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The canonical SMILES for 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol is CCCC(O)N(C)C1C(C)CCCC1C.
What is the InChIKey of 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
The InChIKey is IQPUSTFLRDHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-7-12(15)14(4)13-10(2)8-6-9-11(13)3/h10-13,15H,5-9H2,1-4H3.
What are the key properties of 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol?
1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylcyclohexyl)-methylamino]butan-1-ol is sourced from PubChem (CID 71071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).