5-N-hexyl-5-N-methylisoquinoline-1,5-diamine

C16H23N3 — CID 164902305

IUPAC5-N-hexyl-5-N-methylisoquinoline-1,5-diamine
SMILESCCCCCCN(C)c1cccc2c(N)nccc12
InChIInChI=1S/C16H23N3/c1-3-4-5-6-12-19(2)15-9-7-8-14-13(15)10-11-18-16(14)17/h7-11H,3-6,12H2,1-2H3,(H2,17,18)
InChIKeyRJUDLXIKRDGVMF-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.83
Rot. Bonds6

About 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine

5-N-hexyl-5-N-methylisoquinoline-1,5-diamine (PubChem CID 164902305) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-hexyl-5-N-methylisoquinoline-1,5-diamine
PubChem CID164902305
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name5-N-hexyl-5-N-methylisoquinoline-1,5-diamine
SMILESCCCCCCN(C)c1cccc2c(N)nccc12
InChIInChI=1S/C16H23N3/c1-3-4-5-6-12-19(2)15-9-7-8-14-13(15)10-11-18-16(14)17/h7-11H,3-6,12H2,1-2H3,(H2,17,18)
InChIKeyRJUDLXIKRDGVMF-UHFFFAOYSA-N
XLogP3.83
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

isoquinolin-1-amine;pentan-1-amine
CID 68813613
5-[(5-aminoquinolin-8-yl)-methylamino]pentan-1-ol
CID 107197791
2-N-butyl-1-N,2-N-dimethyl-1-N-propylbenzene-1,2-diamine
CID 142020233
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
2-N-methyl-2-N-pentylpyrazine-2,5-diamine
CID 80653265
2-[methyl(octyl)amino]benzoic acid
CID 21437831
[2-[methyl(pentyl)amino]-3-pyridinyl]methanol
CID 61256458
1-N,5-N-dimethyl-1-N,5-N-dioctadecylnaphthalene-1,5-diamine;1-N,5-N-dimethylnaphthalene-1,5-diamine;N-(5-formamidonaphthalen-1-yl)formamide;methyl-[5-[methyl(octadecyl)amino]naphthalen-1-yl]-octadecylazanium;naphthalene-1,5-diamine
CID 162079646
2-N,4-N-dibutyl-2-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 25223449
N-heptyl-N-methylaniline
CID 54015540
3-(aminomethyl)-N-methyl-N-pentylpyridin-4-amine
CID 81248532
N-dodecyl-N-methylaniline;pyridine
CID 22157792

Frequently Asked Questions

What is the IUPAC name of 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine?
The IUPAC name of 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine (CID 164902305) is 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine?
The canonical SMILES for 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine is CCCCCCN(C)c1cccc2c(N)nccc12.
What is the InChIKey of 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine?
The InChIKey is RJUDLXIKRDGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-4-5-6-12-19(2)15-9-7-8-14-13(15)10-11-18-16(14)17/h7-11H,3-6,12H2,1-2H3,(H2,17,18).
What are the key properties of 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine?
5-N-hexyl-5-N-methylisoquinoline-1,5-diamine has a molecular weight of 257.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-hexyl-5-N-methylisoquinoline-1,5-diamine is sourced from PubChem (CID 164902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).