1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol

C16H31NO3S — CID 79123688

IUPAC1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCCCC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C16H31NO3S/c1-3-5-13-7-10-15(12-17,11-8-13)16(18)9-4-6-14(16)21(2,19)20/h13-14,18H,3-12,17H2,1-2H3
InChIKeyGRAHJYNZUMTMDO-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.25
Rot. Bonds5

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

1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (PubChem CID 79123688) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
PubChem CID79123688
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCCCC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C16H31NO3S/c1-3-5-13-7-10-15(12-17,11-8-13)16(18)9-4-6-14(16)21(2,19)20/h13-14,18H,3-12,17H2,1-2H3
InChIKeyGRAHJYNZUMTMDO-UHFFFAOYSA-N
XLogP2.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (CID 79123688) is 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is CCCC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The InChIKey is GRAHJYNZUMTMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-3-5-13-7-10-15(12-17,11-8-13)16(18)9-4-6-14(16)21(2,19)20/h13-14,18H,3-12,17H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol has a molecular weight of 317.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-propylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is sourced from PubChem (CID 79123688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).