2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H16ClNS — CID 114615539

IUPAC2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC=C(C)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H16ClNS/c1-8(2)7-14-10-4-3-5-11-9(10)6-12(13)15-11/h6,10,14H,1,3-5,7H2,2H3
InChIKeyOAPYZIMQFRZKFA-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.94
Rot. Bonds3

About 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114615539) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114615539
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC=C(C)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H16ClNS/c1-8(2)7-14-10-4-3-5-11-9(10)6-12(13)15-11/h6,10,14H,1,3-5,7H2,2H3
InChIKeyOAPYZIMQFRZKFA-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-propan-2-ylacetamide
CID 81251948
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114183564
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 82686636

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114615539) is 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C=C(C)CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OAPYZIMQFRZKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-8(2)7-14-10-4-3-5-11-9(10)6-12(13)15-11/h6,10,14H,1,3-5,7H2,2H3.
What are the key properties of 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 241.79 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114615539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).