N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine

C14H22ClNS — CID 79420343

IUPACN-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cc(Cl)cs2)CC1
InChIInChI=1S/C14H22ClNS/c1-2-11-3-5-12(6-4-11)8-16-9-14-7-13(15)10-17-14/h7,10-12,16H,2-6,8-9H2,1H3
InChIKeyPMVKZOCRJPRIGK-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.71
Rot. Bonds5

About N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine

N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine (PubChem CID 79420343) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine
PubChem CID79420343
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cc(Cl)cs2)CC1
InChIInChI=1S/C14H22ClNS/c1-2-11-3-5-12(6-4-11)8-16-9-14-7-13(15)10-17-14/h7,10-12,16H,2-6,8-9H2,1H3
InChIKeyPMVKZOCRJPRIGK-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine (CID 79420343) is N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine is CCC1CCC(CNCc2cc(Cl)cs2)CC1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The InChIKey is PMVKZOCRJPRIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-2-11-3-5-12(6-4-11)8-16-9-14-7-13(15)10-17-14/h7,10-12,16H,2-6,8-9H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine?
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine has a molecular weight of 271.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine is sourced from PubChem (CID 79420343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).