N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine

C18H19NS — CID 43781960

IUPACN-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
SMILESCc1cc(C)c(CNc2ccc3sccc3c2)cc1C
InChIInChI=1S/C18H19NS/c1-12-8-14(3)16(9-13(12)2)11-19-17-4-5-18-15(10-17)6-7-20-18/h4-10,19H,11H2,1-3H3
InChIKeyKJYDGJVEJZAIIJ-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.44
Rot. Bonds3

About N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine

N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine (PubChem CID 43781960) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
PubChem CID43781960
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC NameN-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
SMILESCc1cc(C)c(CNc2ccc3sccc3c2)cc1C
InChIInChI=1S/C18H19NS/c1-12-8-14(3)16(9-13(12)2)11-19-17-4-5-18-15(10-17)6-7-20-18/h4-10,19H,11H2,1-3H3
InChIKeyKJYDGJVEJZAIIJ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-fluoro-2-methylphenyl)methyl]-1-benzothiophen-5-amine
CID 105371129
N-[(2-methoxy-5-methylphenyl)methyl]-1-benzothiophen-5-amine
CID 43687874
N-[(2-methoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43687708
N-[(2,4,5-trimethylphenyl)methyl]naphthalen-2-amine
CID 43780291
N-[(2-bromo-5-fluorophenyl)methyl]-1-benzothiophen-5-amine
CID 65473524
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763
2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
CID 43687645
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
N-[(1-methylindol-3-yl)methyl]-1-benzothiophen-5-amine
CID 107235018
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine (CID 43781960) is N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine is Cc1cc(C)c(CNc2ccc3sccc3c2)cc1C.
What is the InChIKey of N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine?
The InChIKey is KJYDGJVEJZAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-12-8-14(3)16(9-13(12)2)11-19-17-4-5-18-15(10-17)6-7-20-18/h4-10,19H,11H2,1-3H3.
What are the key properties of N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine?
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine has a molecular weight of 281.42 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43781960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).