2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H20ClNS — CID 82689681

IUPAC2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCC1CC=CCC1
InChIInChI=1S/C15H20ClNS/c16-15-9-12-13(7-4-8-14(12)18-15)17-10-11-5-2-1-3-6-11/h1-2,9,11,13,17H,3-8,10H2
InChIKeyMIFHOOHSMOWCGJ-UHFFFAOYSA-N
MW281.85 g/mol
LogP4.72
Rot. Bonds3

About 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689681) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689681
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCC1CC=CCC1
InChIInChI=1S/C15H20ClNS/c16-15-9-12-13(7-4-8-14(12)18-15)17-10-11-5-2-1-3-6-11/h1-2,9,11,13,17H,3-8,10H2
InChIKeyMIFHOOHSMOWCGJ-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689885
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232515
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
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-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687043
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689681) is 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1cc2c(s1)CCCC2NCC1CC=CCC1.
What is the InChIKey of 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MIFHOOHSMOWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c16-15-9-12-13(7-4-8-14(12)18-15)17-10-11-5-2-1-3-6-11/h1-2,9,11,13,17H,3-8,10H2.
What are the key properties of 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 281.85 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).