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

C16H31NO2S — CID 115337005

IUPACN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyNZKORZCTBNGTDQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.86
Rot. Bonds5

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

N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 115337005) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID115337005
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyNZKORZCTBNGTDQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-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-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 82840504
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
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
N-[(3,4-dimethylcyclohexyl)-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 79092980
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
N-[(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79966234
N-[(3,4-dimethylcyclohexyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352596
1-(3,4-dimethylcyclohexyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 104989162

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 115337005) is N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is NZKORZCTBNGTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)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)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 2.86, 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)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).