1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

C18H20N2S — CID 115377092

IUPAC1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(NCc2csc3ccccc23)cc1N(C)C
InChIInChI=1S/C18H20N2S/c1-13-8-9-15(10-17(13)20(2)3)19-11-14-12-21-18-7-5-4-6-16(14)18/h4-10,12,19H,11H2,1-3H3
InChIKeyYVKGKSYUBHQVJW-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.89
Rot. Bonds4

About 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 115377092) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID115377092
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(NCc2csc3ccccc23)cc1N(C)C
InChIInChI=1S/C18H20N2S/c1-13-8-9-15(10-17(13)20(2)3)19-11-14-12-21-18-7-5-4-6-16(14)18/h4-10,12,19H,11H2,1-3H3
InChIKeyYVKGKSYUBHQVJW-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
3-N,3-N,4-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-diamine
CID 115376609
2-[[3-(dimethylamino)-4-methylanilino]methyl]phenol
CID 115377279
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
3-N,3-N,4-trimethyl-1-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,3-diamine
CID 115377244
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
CID 60981341
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
1-N-[(2,4-difluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376832

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 115377092) is 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is Cc1ccc(NCc2csc3ccccc23)cc1N(C)C.
What is the InChIKey of 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is YVKGKSYUBHQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-8-9-15(10-17(13)20(2)3)19-11-14-12-21-18-7-5-4-6-16(14)18/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 296.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 115377092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).