(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine

C16H31NO3S — CID 116766121

IUPAC(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCOC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCC(C)CC1
InChIInChI=1S/C16H31NO3S/c1-12-7-9-16(20-2,10-8-12)15(17)13-5-4-6-14(11-13)21(3,18)19/h12-15H,4-11,17H2,1-3H3
InChIKeyPNBBPHIYLPEQLG-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.51
Rot. Bonds4

About (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine

(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine (PubChem CID 116766121) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine.

Molecular Properties

Compound Name(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine
PubChem CID116766121
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCOC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCC(C)CC1
InChIInChI=1S/C16H31NO3S/c1-12-7-9-16(20-2,10-8-12)15(17)13-5-4-6-14(11-13)21(3,18)19/h12-15H,4-11,17H2,1-3H3
InChIKeyPNBBPHIYLPEQLG-UHFFFAOYSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine?
The IUPAC name of (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine (CID 116766121) is (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine.
What is the SMILES notation for (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine?
The canonical SMILES for (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine is COC1(C(N)C2CCCC(S(C)(=O)=O)C2)CCC(C)CC1.
What is the InChIKey of (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine?
The InChIKey is PNBBPHIYLPEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-12-7-9-16(20-2,10-8-12)15(17)13-5-4-6-14(11-13)21(3,18)19/h12-15H,4-11,17H2,1-3H3.
What are the key properties of (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine?
(1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine has a molecular weight of 317.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-4-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine is sourced from PubChem (CID 116766121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).