N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H18ClNOS — CID 65021531

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(CNC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3
InChIKeyUKIXVDFILVLFPM-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.58
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 65021531) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID65021531
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(CNC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3
InChIKeyUKIXVDFILVLFPM-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43232130
1-(5-chlorothiophen-2-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 43427113
1-(5-chlorothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 43432636
N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 43496958
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 43692464
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43692522
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43782973
N-(3-chloro-5-fluoro-4-methoxybenzyl)-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine
CID 46999615
N-[(5-chlorothiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 55050674
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 60733278
N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 62275924
N-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 62276675

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 65021531) is N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(CNC2CCCc3sccc32)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UKIXVDFILVLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 307.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 65021531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).