5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine

C16H23N3 — CID 102713155

IUPAC5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)CCC(C)C)ccc(N)c2cn1
InChIInChI=1S/C16H23N3/c1-11(2)7-8-19(4)16-6-5-15(17)14-10-18-12(3)9-13(14)16/h5-6,9-11H,7-8,17H2,1-4H3
InChIKeyIZMWJCBWVIJQKM-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.61
Rot. Bonds4

About 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine

5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine (PubChem CID 102713155) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
PubChem CID102713155
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)CCC(C)C)ccc(N)c2cn1
InChIInChI=1S/C16H23N3/c1-11(2)7-8-19(4)16-6-5-15(17)14-10-18-12(3)9-13(14)16/h5-6,9-11H,7-8,17H2,1-4H3
InChIKeyIZMWJCBWVIJQKM-UHFFFAOYSA-N
XLogP3.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylbutyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine (CID 102713155) is 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine is Cc1cc2c(N(C)CCC(C)C)ccc(N)c2cn1.
What is the InChIKey of 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
The InChIKey is IZMWJCBWVIJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-11(2)7-8-19(4)16-6-5-15(17)14-10-18-12(3)9-13(14)16/h5-6,9-11H,7-8,17H2,1-4H3.
What are the key properties of 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine has a molecular weight of 257.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 102713155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).