4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine

C15H31N3O2S — CID 79612396

IUPAC4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
SMILESCCN(CC1CCCN(S(C)(=O)=O)C1)C1CCC(N)CC1
InChIInChI=1S/C15H31N3O2S/c1-3-17(15-8-6-14(16)7-9-15)11-13-5-4-10-18(12-13)21(2,19)20/h13-15H,3-12,16H2,1-2H3
InChIKeyXLJHXPTYFXAIBX-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.25
Rot. Bonds5

About 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine

4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine (PubChem CID 79612396) has the molecular formula C15H31N3O2S and a molecular weight of 317.50 g/mol. Its IUPAC name is 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
PubChem CID79612396
Molecular FormulaC15H31N3O2S
Molecular Weight317.50 g/mol
Exact Mass317.21
IUPAC Name4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
SMILESCCN(CC1CCCN(S(C)(=O)=O)C1)C1CCC(N)CC1
InChIInChI=1S/C15H31N3O2S/c1-3-17(15-8-6-14(16)7-9-15)11-13-5-4-10-18(12-13)21(2,19)20/h13-15H,3-12,16H2,1-2H3
InChIKeyXLJHXPTYFXAIBX-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-N-propylpyrrolidin-3-amine
CID 79610967
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
2-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 81014911
methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclopentan-1-amine
CID 79610956
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
CID 79621958
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine (CID 79612396) is 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine is CCN(CC1CCCN(S(C)(=O)=O)C1)C1CCC(N)CC1.
What is the InChIKey of 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine?
The InChIKey is XLJHXPTYFXAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S/c1-3-17(15-8-6-14(16)7-9-15)11-13-5-4-10-18(12-13)21(2,19)20/h13-15H,3-12,16H2,1-2H3.
What are the key properties of 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine?
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine has a molecular weight of 317.50 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79612396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).