N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine

C18H28N2S — CID 43530792

IUPACN-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine
SMILESCN(C1CCSC1)C1CC(c2ccccc2)CCC1CN
InChIInChI=1S/C18H28N2S/c1-20(17-9-10-21-13-17)18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,15-18H,7-13,19H2,1H3
InChIKeyBGBZPSWBPYCMNN-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.33
Rot. Bonds4

About N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine

N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine (PubChem CID 43530792) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine
PubChem CID43530792
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine
SMILESCN(C1CCSC1)C1CC(c2ccccc2)CCC1CN
InChIInChI=1S/C18H28N2S/c1-20(17-9-10-21-13-17)18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,15-18H,7-13,19H2,1H3
InChIKeyBGBZPSWBPYCMNN-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine (CID 43530792) is N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine is CN(C1CCSC1)C1CC(c2ccccc2)CCC1CN.
What is the InChIKey of N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine?
The InChIKey is BGBZPSWBPYCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-20(17-9-10-21-13-17)18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,15-18H,7-13,19H2,1H3.
What are the key properties of N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine?
N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine has a molecular weight of 304.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-5-phenylcyclohexyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 43530792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).