1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine

C17H21NS — CID 10423342

IUPAC1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine
SMILESC=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C17H21NS/c1-2-12-18-17(10-6-3-7-11-17)16-13-14-8-4-5-9-15(14)19-16/h2,4-5,8-9,13,18H,1,3,6-7,10-12H2
InChIKeyPXKQSVFWOVRXDG-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.84
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine

1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine (PubChem CID 10423342) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine
PubChem CID10423342
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine
SMILESC=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIInChI=1S/C17H21NS/c1-2-12-18-17(10-6-3-7-11-17)16-13-14-8-4-5-9-15(14)19-16/h2,4-5,8-9,13,18H,1,3,6-7,10-12H2
InChIKeyPXKQSVFWOVRXDG-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine (CID 10423342) is 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine is C=CCNC1(c2cc3ccccc3s2)CCCCC1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine?
The InChIKey is PXKQSVFWOVRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-12-18-17(10-6-3-7-11-17)16-13-14-8-4-5-9-15(14)19-16/h2,4-5,8-9,13,18H,1,3,6-7,10-12H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine?
1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N-prop-2-enylcyclohexan-1-amine is sourced from PubChem (CID 10423342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).