N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine

C14H17NS — CID 115633123

IUPACN-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
SMILESC=CCC(C)NCc1csc2ccccc12
InChIInChI=1S/C14H17NS/c1-3-6-11(2)15-9-12-10-16-14-8-5-4-7-13(12)14/h3-5,7-8,10-11,15H,1,6,9H2,2H3
InChIKeyUMMZBBAOWNEBBD-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.96
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine

N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine (PubChem CID 115633123) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
PubChem CID115633123
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
SMILESC=CCC(C)NCc1csc2ccccc12
InChIInChI=1S/C14H17NS/c1-3-6-11(2)15-9-12-10-16-14-8-5-4-7-13(12)14/h3-5,7-8,10-11,15H,1,6,9H2,2H3
InChIKeyUMMZBBAOWNEBBD-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62697930
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 78921839
N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
CID 115748456
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
N-(1-benzothiophen-3-ylmethyl)pent-1-yn-3-amine
CID 106224711

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine (CID 115633123) is N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine is C=CCC(C)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine?
The InChIKey is UMMZBBAOWNEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-3-6-11(2)15-9-12-10-16-14-8-5-4-7-13(12)14/h3-5,7-8,10-11,15H,1,6,9H2,2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine?
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine has a molecular weight of 231.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine is sourced from PubChem (CID 115633123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).