2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine

C16H17N3S — CID 65246656

IUPAC2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine
SMILESCc1cc(CNc2ccc3cc(N)ccc3n2)sc1C
InChIInChI=1S/C16H17N3S/c1-10-7-14(20-11(10)2)9-18-16-6-3-12-8-13(17)4-5-15(12)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyCVBZPZTYCHHRBY-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.11
Rot. Bonds3

About 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine

2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine (PubChem CID 65246656) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine
PubChem CID65246656
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine
SMILESCc1cc(CNc2ccc3cc(N)ccc3n2)sc1C
InChIInChI=1S/C16H17N3S/c1-10-7-14(20-11(10)2)9-18-16-6-3-12-8-13(17)4-5-15(12)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyCVBZPZTYCHHRBY-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5-methylthiophen-2-yl)methyl]quinoline-2,6-diamine
CID 62057050
N-[(4,5-dimethylthiophen-2-yl)methyl]quinolin-2-amine
CID 65244096
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
CID 65246174
2-N-(pyridin-4-ylmethyl)quinoline-2,6-diamine
CID 43450886
2-N-[(4-methoxyphenyl)methyl]quinoline-2,6-diamine
CID 43450854
2-N-[(4-fluorophenyl)methyl]quinoline-2,6-diamine
CID 43450871
6-(cyclopropylmethoxy)-2-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2,5-diamine
CID 65246368
2-[(6-aminoquinolin-2-yl)amino]ethanol
CID 43450889
4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80931350
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
CID 65246274
4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80842748
N-[(4,5-dimethylthiophen-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 65245675

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine?
The IUPAC name of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine (CID 65246656) is 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine.
What is the SMILES notation for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine?
The canonical SMILES for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine is Cc1cc(CNc2ccc3cc(N)ccc3n2)sc1C.
What is the InChIKey of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine?
The InChIKey is CVBZPZTYCHHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10-7-14(20-11(10)2)9-18-16-6-3-12-8-13(17)4-5-15(12)19-16/h3-8H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine?
2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine has a molecular weight of 283.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4,5-dimethylthiophen-2-yl)methyl]quinoline-2,6-diamine is sourced from PubChem (CID 65246656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).