N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C17H27NS — CID 73346426

IUPACN-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESc1cc2c(s1)CCCC2CCNCC1CCCCC1
InChIInChI=1S/C17H27NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h10,12,14-15,18H,1-9,11,13H2
InChIKeySQYZZCUUWHKLNW-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.73
Rot. Bonds5

About N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 73346426) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID73346426
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESc1cc2c(s1)CCCC2CCNCC1CCCCC1
InChIInChI=1S/C17H27NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h10,12,14-15,18H,1-9,11,13H2
InChIKeySQYZZCUUWHKLNW-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 73346426) is N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is c1cc2c(s1)CCCC2CCNCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is SQYZZCUUWHKLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h10,12,14-15,18H,1-9,11,13H2.
What are the key properties of N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 73346426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).