N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

C16H31NS2 — CID 79966234

IUPACN-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CSCCS1
InChIInChI=1S/C16H31NS2/c1-4-7-17-16(15-11-18-8-9-19-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyWFSPMJPKYLFTHW-UHFFFAOYSA-N
MW301.57 g/mol
LogP4.28
Rot. Bonds5

About N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 79966234) has the molecular formula C16H31NS2 and a molecular weight of 301.57 g/mol. Its IUPAC name is N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID79966234
Molecular FormulaC16H31NS2
Molecular Weight301.57 g/mol
Exact Mass301.19
IUPAC NameN-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CSCCS1
InChIInChI=1S/C16H31NS2/c1-4-7-17-16(15-11-18-8-9-19-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyWFSPMJPKYLFTHW-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(3,4-dimethylcyclohexyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 64739449
N-[cycloheptyl-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 65399657
N-[cyclohexyl-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 64738638
N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
CID 82932401
N-[(3,4-dimethylcyclohexyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 104989527
N-[(3,4-dimethylcyclohexyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107189209
N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337005
N-[(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352596
N-[(3,4-dimethylcyclohexyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 79963050
N-[(3,4-dimethylcyclohexyl)-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 79092980
N-[1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105081992
N-[(3,5-dimethylcyclohexyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 64729509

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (CID 79966234) is N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(C1CCC(C)C(C)C1)C1CSCCS1.
What is the InChIKey of N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is WFSPMJPKYLFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS2/c1-4-7-17-16(15-11-18-8-9-19-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3.
What are the key properties of N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 301.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79966234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).