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

C16H18ClNOS — CID 105164498

IUPAC(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCOc1cc(C(N)C2CCCc3sccc32)ccc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-14-9-10(5-6-13(14)17)16(18)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16H,2-4,18H2,1H3
InChIKeyOHPIDAKNSVZIHL-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.53
Rot. Bonds3

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

(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (PubChem CID 105164498) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
PubChem CID105164498
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCOc1cc(C(N)C2CCCc3sccc32)ccc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-14-9-10(5-6-13(14)17)16(18)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16H,2-4,18H2,1H3
InChIKeyOHPIDAKNSVZIHL-UHFFFAOYSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (CID 105164498) is (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is COc1cc(C(N)C2CCCc3sccc32)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The InChIKey is OHPIDAKNSVZIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-19-14-9-10(5-6-13(14)17)16(18)12-3-2-4-15-11(12)7-8-20-15/h5-9,12,16H,2-4,18H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine has a molecular weight of 307.85 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is sourced from PubChem (CID 105164498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).