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

C14H29NO — CID 71071230

IUPAC4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol
SMILESCN(CCCCO)C1CCCCCC1(C)C
InChIInChI=1S/C14H29NO/c1-14(2)10-6-4-5-9-13(14)15(3)11-7-8-12-16/h13,16H,4-12H2,1-3H3
InChIKeyBAFUSRCQDJIHTJ-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.05
Rot. Bonds5

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

4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol (PubChem CID 71071230) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol
PubChem CID71071230
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol
SMILESCN(CCCCO)C1CCCCCC1(C)C
InChIInChI=1S/C14H29NO/c1-14(2)10-6-4-5-9-13(14)15(3)11-7-8-12-16/h13,16H,4-12H2,1-3H3
InChIKeyBAFUSRCQDJIHTJ-UHFFFAOYSA-N
XLogP3.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.05
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-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol?
The IUPAC name of 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol (CID 71071230) is 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol.
What is the SMILES notation for 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol?
The canonical SMILES for 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol is CN(CCCCO)C1CCCCCC1(C)C.
What is the InChIKey of 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol?
The InChIKey is BAFUSRCQDJIHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-14(2)10-6-4-5-9-13(14)15(3)11-7-8-12-16/h13,16H,4-12H2,1-3H3.
What are the key properties of 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol?
4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol has a molecular weight of 227.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcycloheptyl)-methylamino]butan-1-ol is sourced from PubChem (CID 71071230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).