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

C18H23NOS — CID 105095566

IUPACN-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1)C1CCCc2sccc21
InChIInChI=1S/C18H23NOS/c1-3-19-18(13-7-9-14(20-2)10-8-13)16-5-4-6-17-15(16)11-12-21-17/h7-12,16,18-19H,3-6H2,1-2H3
InChIKeyOBQQPZCLQPGORB-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.53
Rot. Bonds5

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

N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (PubChem CID 105095566) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
PubChem CID105095566
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC NameN-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1)C1CCCc2sccc21
InChIInChI=1S/C18H23NOS/c1-3-19-18(13-7-9-14(20-2)10-8-13)16-5-4-6-17-15(16)11-12-21-17/h7-12,16,18-19H,3-6H2,1-2H3
InChIKeyOBQQPZCLQPGORB-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105077126
N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
N-[2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methyl]ethanamine
CID 65404758
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
(4-ethoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105092056
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
N-[(4-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 65423233
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171881
N-[(2,2-dimethylcyclopentyl)-(4-methoxyphenyl)methyl]ethanamine
CID 107177351
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150413

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (CID 105095566) is N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is CCNC(c1ccc(OC)cc1)C1CCCc2sccc21.
What is the InChIKey of N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The InChIKey is OBQQPZCLQPGORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-3-19-18(13-7-9-14(20-2)10-8-13)16-5-4-6-17-15(16)11-12-21-17/h7-12,16,18-19H,3-6H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine has a molecular weight of 301.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is sourced from PubChem (CID 105095566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).