N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine

C13H21NS — CID 4720467

IUPACN-[(5-methylthiophen-2-yl)methyl]cycloheptanamine
SMILESCc1ccc(CNC2CCCCCC2)s1
InChIInChI=1S/C13H21NS/c1-11-8-9-13(15-11)10-14-12-6-4-2-3-5-7-12/h8-9,12,14H,2-7,10H2,1H3
InChIKeyWJTCOLGYVBDOPC-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.87
Rot. Bonds3

About N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine

N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine (PubChem CID 4720467) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]cycloheptanamine
PubChem CID4720467
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]cycloheptanamine
SMILESCc1ccc(CNC2CCCCCC2)s1
InChIInChI=1S/C13H21NS/c1-11-8-9-13(15-11)10-14-12-6-4-2-3-5-7-12/h8-9,12,14H,2-7,10H2,1H3
InChIKeyWJTCOLGYVBDOPC-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine (CID 4720467) is N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine is Cc1ccc(CNC2CCCCCC2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine?
The InChIKey is WJTCOLGYVBDOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11-8-9-13(15-11)10-14-12-6-4-2-3-5-7-12/h8-9,12,14H,2-7,10H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine?
N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine has a molecular weight of 223.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]cycloheptanamine is sourced from PubChem (CID 4720467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).