3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine

C15H21N3 — CID 106166124

IUPAC3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nccc2ccccc12
InChIInChI=1S/C15H21N3/c1-3-15(2,9-10-16)18-14-13-7-5-4-6-12(13)8-11-17-14/h4-8,11H,3,9-10,16H2,1-2H3,(H,17,18)
InChIKeyNHDCVGMWRVUHRG-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.16
Rot. Bonds5

About 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine

3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine (PubChem CID 106166124) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine
PubChem CID106166124
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nccc2ccccc12
InChIInChI=1S/C15H21N3/c1-3-15(2,9-10-16)18-14-13-7-5-4-6-12(13)8-11-17-14/h4-8,11H,3,9-10,16H2,1-2H3,(H,17,18)
InChIKeyNHDCVGMWRVUHRG-UHFFFAOYSA-N
XLogP3.16
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine?
The IUPAC name of 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine (CID 106166124) is 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine.
What is the SMILES notation for 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine?
The canonical SMILES for 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine is CCC(C)(CCN)Nc1nccc2ccccc12.
What is the InChIKey of 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine?
The InChIKey is NHDCVGMWRVUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-15(2,9-10-16)18-14-13-7-5-4-6-12(13)8-11-17-14/h4-8,11H,3,9-10,16H2,1-2H3,(H,17,18).
What are the key properties of 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine?
3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine has a molecular weight of 243.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine is sourced from PubChem (CID 106166124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).