N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine

C16H21NS — CID 22554331

IUPACN-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1csc(C)c1C
InChIInChI=1S/C16H21NS/c1-4-17(10-15-8-6-5-7-9-15)11-16-12-18-14(3)13(16)2/h5-9,12H,4,10-11H2,1-3H3
InChIKeyFABJEDCTPPVEEG-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.39
Rot. Bonds5

About N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine

N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine (PubChem CID 22554331) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine
PubChem CID22554331
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC NameN-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1csc(C)c1C
InChIInChI=1S/C16H21NS/c1-4-17(10-15-8-6-5-7-9-15)11-16-12-18-14(3)13(16)2/h5-9,12H,4,10-11H2,1-3H3
InChIKeyFABJEDCTPPVEEG-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 166268238
N-benzyl-N-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 62419468
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
N-benzyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 783447
4-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 43458817
N-benzyl-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 54940208
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-N-benzylethanamine
CID 107555749
N-benzyl-N-methylethanamine;N,N-dimethylethanamine;ethane
CID 159486837

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine (CID 22554331) is N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine is CCN(Cc1ccccc1)Cc1csc(C)c1C.
What is the InChIKey of N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine?
The InChIKey is FABJEDCTPPVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-4-17(10-15-8-6-5-7-9-15)11-16-12-18-14(3)13(16)2/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine?
N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine has a molecular weight of 259.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4,5-dimethylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 22554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).