1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol

C16H31NO3S — CID 79123687

IUPAC1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCC(C)C1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C16H31NO3S/c1-12(2)13-6-9-15(11-17,10-7-13)16(18)8-4-5-14(16)21(3,19)20/h12-14,18H,4-11,17H2,1-3H3
InChIKeyLMHFVDZUGJAFKR-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.11
Rot. Bonds4

About 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol

1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (PubChem CID 79123687) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
PubChem CID79123687
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCC(C)C1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C16H31NO3S/c1-12(2)13-6-9-15(11-17,10-7-13)16(18)8-4-5-14(16)21(3,19)20/h12-14,18H,4-11,17H2,1-3H3
InChIKeyLMHFVDZUGJAFKR-UHFFFAOYSA-N
XLogP2.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (CID 79123687) is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is CC(C)C1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The InChIKey is LMHFVDZUGJAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-12(2)13-6-9-15(11-17,10-7-13)16(18)8-4-5-14(16)21(3,19)20/h12-14,18H,4-11,17H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol has a molecular weight of 317.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is sourced from PubChem (CID 79123687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).