N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C17H18N2OS — CID 79211716

IUPACN-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESNCc1ccccc1CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C17H18N2OS/c18-9-12-5-1-2-6-13(12)10-19-17(20)15-11-21-16-8-4-3-7-14(15)16/h1-8,15H,9-11,18H2,(H,19,20)
InChIKeyPXEWBUDRFLQEOM-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.65
Rot. Bonds4

About N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79211716) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79211716
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESNCc1ccccc1CNC(=O)C1CSc2ccccc21
InChIInChI=1S/C17H18N2OS/c18-9-12-5-1-2-6-13(12)10-19-17(20)15-11-21-16-8-4-3-7-14(15)16/h1-8,15H,9-11,18H2,(H,19,20)
InChIKeyPXEWBUDRFLQEOM-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993513
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
CID 125148562
N-[[2-(aminomethyl)phenyl]methyl]cyclopropanecarboxamide
CID 62952159
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79211716) is N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is NCc1ccccc1CNC(=O)C1CSc2ccccc21.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is PXEWBUDRFLQEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-9-12-5-1-2-6-13(12)10-19-17(20)15-11-21-16-8-4-3-7-14(15)16/h1-8,15H,9-11,18H2,(H,19,20).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79211716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).