3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine

C17H24N4 — CID 102713266

IUPAC3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCC3CCCN(C)C3)ccc(N)c2cn1
InChIInChI=1S/C17H24N4/c1-12-8-14-15(10-19-12)16(18)5-6-17(14)20-9-13-4-3-7-21(2)11-13/h5-6,8,10,13,20H,3-4,7,9,11,18H2,1-2H3
InChIKeyYRFNJINAABPHAC-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.88
Rot. Bonds3

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

3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 102713266) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine
PubChem CID102713266
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCC3CCCN(C)C3)ccc(N)c2cn1
InChIInChI=1S/C17H24N4/c1-12-8-14-15(10-19-12)16(18)5-6-17(14)20-9-13-4-3-7-21(2)11-13/h5-6,8,10,13,20H,3-4,7,9,11,18H2,1-2H3
InChIKeyYRFNJINAABPHAC-UHFFFAOYSA-N
XLogP2.88
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.88
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-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
CID 102713341
6-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 81132211
5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine
CID 102713371
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
5-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 66279532
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629
2-[1-(8-amino-3-methylisoquinolin-5-yl)piperidin-3-yl]ethanol
CID 107227039
3-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,5-diamine
CID 55080788
6-chloro-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyridin-3-amine
CID 114256226
4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
CID 82907550
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine (CID 102713266) is 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine is Cc1cc2c(NCC3CCCN(C)C3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is YRFNJINAABPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-12-8-14-15(10-19-12)16(18)5-6-17(14)20-9-13-4-3-7-21(2)11-13/h5-6,8,10,13,20H,3-4,7,9,11,18H2,1-2H3.
What are the key properties of 3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 284.41 g/mol, XLogP of 2.88, 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-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).