(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C16H18ClNS — CID 107561932

IUPAC(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2cc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C16H18ClNS/c1-10-6-7-12(8-13(10)17)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3
InChIKeyHMDZPTMWCGTKRG-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.64
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 107561932) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID107561932
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2cc3c(s2)CCCC3)cc1Cl
InChIInChI=1S/C16H18ClNS/c1-10-6-7-12(8-13(10)17)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3
InChIKeyHMDZPTMWCGTKRG-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3-chloro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methyl]hydrazine
CID 107562528
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methoxy-3-methylphenyl)methanamine
CID 43464848
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
(4-butan-2-ylphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 43464272
(4-fluoro-2,6-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 106877226
(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107476054
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine
CID 115850597
5-[amino(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 43464497
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268
(3-chloro-4-methylphenyl)-(5-ethylthiophen-2-yl)methanamine
CID 55162371
[(3-chloro-4-methylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]hydrazine
CID 107562677

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 107561932) is (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is Cc1ccc(C(N)c2cc3c(s2)CCCC3)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is HMDZPTMWCGTKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-10-6-7-12(8-13(10)17)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 291.85 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 107561932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).