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

C13H27NO — CID 79127863

IUPAC2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol
SMILESCCC(C)(O)C1(CN)CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-5-12(4,15)13(10-14)8-6-11(2,3)7-9-13/h15H,5-10,14H2,1-4H3
InChIKeyZWMJYABJMPXEME-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.69
Rot. Bonds3

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

2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol (PubChem CID 79127863) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol
PubChem CID79127863
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol
SMILESCCC(C)(O)C1(CN)CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-5-12(4,15)13(10-14)8-6-11(2,3)7-9-13/h15H,5-10,14H2,1-4H3
InChIKeyZWMJYABJMPXEME-UHFFFAOYSA-N
XLogP2.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol?
The IUPAC name of 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol (CID 79127863) is 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol.
What is the SMILES notation for 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol?
The canonical SMILES for 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol is CCC(C)(O)C1(CN)CCC(C)(C)CC1.
What is the InChIKey of 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol?
The InChIKey is ZWMJYABJMPXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-12(4,15)13(10-14)8-6-11(2,3)7-9-13/h15H,5-10,14H2,1-4H3.
What are the key properties of 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol?
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol has a molecular weight of 213.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol is sourced from PubChem (CID 79127863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).