3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine

C17H19N3S — CID 102713195

IUPAC3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)c3ccc(C)s3)ccc(N)c2cn1
InChIInChI=1S/C17H19N3S/c1-10-8-13-14(9-19-10)15(18)5-6-16(13)20-12(3)17-7-4-11(2)21-17/h4-9,12,20H,18H2,1-3H3
InChIKeyXIHUFYQHESJCCD-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.67
Rot. Bonds3

About 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine

3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 102713195) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID102713195
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)c3ccc(C)s3)ccc(N)c2cn1
InChIInChI=1S/C17H19N3S/c1-10-8-13-14(9-19-10)15(18)5-6-16(13)20-12(3)17-7-4-11(2)21-17/h4-9,12,20H,18H2,1-3H3
InChIKeyXIHUFYQHESJCCD-UHFFFAOYSA-N
XLogP4.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.67
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

3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
CID 102713439
4-chloro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115468753
5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine
CID 102713208
6-methyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 81132314
5-bromo-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 54952971
4-fluoro-5-iodo-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 66101858
4-amino-6-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-3-carboxamide
CID 81240985
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-N-cyclopropylpropanamide
CID 102713604
4-amino-3-[1-(5-methylthiophen-2-yl)ethylamino]benzenesulfonamide
CID 82907089
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine (CID 102713195) is 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine is Cc1cc2c(NC(C)c3ccc(C)s3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is XIHUFYQHESJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-10-8-13-14(9-19-10)15(18)5-6-16(13)20-12(3)17-7-4-11(2)21-17/h4-9,12,20H,18H2,1-3H3.
What are the key properties of 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 297.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).