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

C17H24N4 — CID 102713371

IUPAC5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)CC3CCN(C)C3)ccc(N)c2cn1
InChIInChI=1S/C17H24N4/c1-12-8-14-15(9-19-12)16(18)4-5-17(14)21(3)11-13-6-7-20(2)10-13/h4-5,8-9,13H,6-7,10-11,18H2,1-3H3
InChIKeySKWQFCHHXLMNBV-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.51
Rot. Bonds3

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

5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 102713371) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine
PubChem CID102713371
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)CC3CCN(C)C3)ccc(N)c2cn1
InChIInChI=1S/C17H24N4/c1-12-8-14-15(9-19-12)16(18)4-5-17(14)21(3)11-13-6-7-20(2)10-13/h4-5,8-9,13H,6-7,10-11,18H2,1-3H3
InChIKeySKWQFCHHXLMNBV-UHFFFAOYSA-N
XLogP2.51
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine (CID 102713371) is 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine is Cc1cc2c(N(C)CC3CCN(C)C3)ccc(N)c2cn1.
What is the InChIKey of 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is SKWQFCHHXLMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-12-8-14-15(9-19-12)16(18)4-5-17(14)21(3)11-13-6-7-20(2)10-13/h4-5,8-9,13H,6-7,10-11,18H2,1-3H3.
What are the key properties of 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine?
5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 284.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,3-dimethyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).