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

C16H19NOS — CID 62841961

IUPACN-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cccc(CNC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NOS/c1-18-13-5-2-4-12(10-13)11-17-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-10,15,17H,3,6-7,11H2,1H3
InChIKeyIRMFTGLSXMMNEO-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.92
Rot. Bonds4

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

N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841961) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841961
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cccc(CNC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NOS/c1-18-13-5-2-4-12(10-13)11-17-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-10,15,17H,3,6-7,11H2,1H3
InChIKeyIRMFTGLSXMMNEO-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
CID 62842347
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106816796
2-chloro-N-[(3-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81253003
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841812
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811
N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841620
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841961) is N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1cccc(CNC2CCCc3sccc32)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IRMFTGLSXMMNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-18-13-5-2-4-12(10-13)11-17-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-10,15,17H,3,6-7,11H2,1H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 273.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).