5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine

C18H19N3 — CID 102713003

IUPAC5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
SMILESCCc1ccccc1Nc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C18H19N3/c1-3-13-6-4-5-7-17(13)21-18-9-8-16(19)15-11-20-12(2)10-14(15)18/h4-11,21H,3,19H2,1-2H3
InChIKeyZCXVCRZEABTHRB-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.43
Rot. Bonds3

About 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine

5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 102713003) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
PubChem CID102713003
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
SMILESCCc1ccccc1Nc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C18H19N3/c1-3-13-6-4-5-7-17(13)21-18-9-8-16(19)15-11-20-12(2)10-14(15)18/h4-11,21H,3,19H2,1-2H3
InChIKeyZCXVCRZEABTHRB-UHFFFAOYSA-N
XLogP4.43
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
CID 102713181
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
4-N-(2-ethylphenyl)-1H-pyrazole-4,5-diamine
CID 82236252
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
4-N-(2-ethylphenyl)quinoline-4,8-diamine
CID 83060869
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445
4-chloro-2-N-(2-ethylphenyl)benzene-1,2-diamine
CID 115468565
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine (CID 102713003) is 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine is CCc1ccccc1Nc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is ZCXVCRZEABTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-3-13-6-4-5-7-17(13)21-18-9-8-16(19)15-11-20-12(2)10-14(15)18/h4-11,21H,3,19H2,1-2H3.
What are the key properties of 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine?
5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 277.37 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).