3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine

C17H18N4 — CID 102713713

IUPAC3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3cnccc3C)ccc(N)c2cn1
InChIInChI=1S/C17H18N4/c1-11-5-6-19-8-13(11)9-21-17-4-3-16(18)15-10-20-12(2)7-14(15)17/h3-8,10,21H,9,18H2,1-2H3
InChIKeyAWWGFNSKZZSXMQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.44
Rot. Bonds3

About 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine

3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine (PubChem CID 102713713) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
PubChem CID102713713
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3cnccc3C)ccc(N)c2cn1
InChIInChI=1S/C17H18N4/c1-11-5-6-19-8-13(11)9-21-17-4-3-16(18)15-10-20-12(2)7-14(15)17/h3-8,10,21H,9,18H2,1-2H3
InChIKeyAWWGFNSKZZSXMQ-UHFFFAOYSA-N
XLogP3.44
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.44
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-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
2-N-[(4-methyl-3-pyridinyl)methyl]pyridine-2,4-diamine
CID 114954576

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine (CID 102713713) is 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine is Cc1cc2c(NCc3cnccc3C)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine?
The InChIKey is AWWGFNSKZZSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-11-5-6-19-8-13(11)9-21-17-4-3-16(18)15-10-20-12(2)7-14(15)17/h3-8,10,21H,9,18H2,1-2H3.
What are the key properties of 3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine has a molecular weight of 278.36 g/mol, XLogP of 3.44, 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-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).