4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine

C13H17N3S — CID 62759246

IUPAC4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1cncs1
InChIInChI=1S/C13H17N3S/c1-10-6-11(16(2)3)4-5-13(10)15-8-12-7-14-9-17-12/h4-7,9,15H,8H2,1-3H3
InChIKeyQPSHZTYQXDFBLQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.13
Rot. Bonds4

About 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine

4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine (PubChem CID 62759246) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
PubChem CID62759246
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1cncs1
InChIInChI=1S/C13H17N3S/c1-10-6-11(16(2)3)4-5-13(10)15-8-12-7-14-9-17-12/h4-7,9,15H,8H2,1-3H3
InChIKeyQPSHZTYQXDFBLQ-UHFFFAOYSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N,2-trimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,4-diamine
CID 62760453
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676884
4-N,4-N,2-trimethyl-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 43677065
4-N,4-N,2-trimethyl-1-N-[1-(1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 115916628
2-[[4-(dimethylamino)-2-methylanilino]methyl]phenol
CID 43676965
4-N,4-N,2-trimethyl-1-N-[(5-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 81311267
4-N,4-N,2-trimethyl-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,4-diamine
CID 43779648
5-chloro-2-methyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62758474
4-N,4-N,2-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43676922
1-N-[(2,6-dichlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676987
1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 103817730
3-chloro-2-N,2-N-dimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
CID 62759450

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine (CID 62759246) is 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCc1cncs1.
What is the InChIKey of 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine?
The InChIKey is QPSHZTYQXDFBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-6-11(16(2)3)4-5-13(10)15-8-12-7-14-9-17-12/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine?
4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 62759246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).