N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine

C17H22ClNS — CID 63454421

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(NCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H22ClNS/c1-2-12-7-9-13(10-8-12)19-11-16-17(18)14-5-3-4-6-15(14)20-16/h3-6,12-13,19H,2,7-11H2,1H3
InChIKeyZWQHYHRQYKGFPF-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.61
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine (PubChem CID 63454421) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
PubChem CID63454421
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(NCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H22ClNS/c1-2-12-7-9-13(10-8-12)19-11-16-17(18)14-5-3-4-6-15(14)20-16/h3-6,12-13,19H,2,7-11H2,1H3
InChIKeyZWQHYHRQYKGFPF-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563790
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
4-ethyl-N-[(2-methylquinolin-4-yl)methyl]cyclohexan-1-amine
CID 78943048
1-[(1S,3R)-3-aminocyclopentyl]-3-[(3-chloro-1-benzothiophen-2-yl)methyl]urea
CID 121499849
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
2-[(cyclopropylamino)methyl]-N',N'-dimethyl-1-benzothiophene-3-sulfonohydrazide
CID 106074734
N-(1,3-benzothiazol-2-ylmethyl)-4-ethylcycloheptan-1-amine
CID 65082467
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63896300
4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79112884
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine (CID 63454421) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine is CCC1CCC(NCc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine?
The InChIKey is ZWQHYHRQYKGFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-2-12-7-9-13(10-8-12)19-11-16-17(18)14-5-3-4-6-15(14)20-16/h3-6,12-13,19H,2,7-11H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine is sourced from PubChem (CID 63454421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).