1-N-butylisoquinoline-1,7-diamine

C13H17N3 — CID 82570056

IUPAC1-N-butylisoquinoline-1,7-diamine
SMILESCCCCNc1nccc2ccc(N)cc12
InChIInChI=1S/C13H17N3/c1-2-3-7-15-13-12-9-11(14)5-4-10(12)6-8-16-13/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyJFFRDKREZUGNIR-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.03
Rot. Bonds4

About 1-N-butylisoquinoline-1,7-diamine

1-N-butylisoquinoline-1,7-diamine (PubChem CID 82570056) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-N-butylisoquinoline-1,7-diamine.

Molecular Properties

Compound Name1-N-butylisoquinoline-1,7-diamine
PubChem CID82570056
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-N-butylisoquinoline-1,7-diamine
SMILESCCCCNc1nccc2ccc(N)cc12
InChIInChI=1S/C13H17N3/c1-2-3-7-15-13-12-9-11(14)5-4-10(12)6-8-16-13/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyJFFRDKREZUGNIR-UHFFFAOYSA-N
XLogP3.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide
CID 82570085
1-N-tert-butylisoquinoline-1,7-diamine
CID 82570059
N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
CID 82571189
2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
CID 82570060
1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine
CID 82570100
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
6-amino-N-butylisoquinoline-1-carboxamide
CID 82571716
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
1-(5-methylhexylamino)isoquinolin-7-ol
CID 106539204
3-[(6-aminoquinazolin-4-yl)amino]propan-1-ol
CID 64587683
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
CID 106540394

Frequently Asked Questions

What is the IUPAC name of 1-N-butylisoquinoline-1,7-diamine?
The IUPAC name of 1-N-butylisoquinoline-1,7-diamine (CID 82570056) is 1-N-butylisoquinoline-1,7-diamine.
What is the SMILES notation for 1-N-butylisoquinoline-1,7-diamine?
The canonical SMILES for 1-N-butylisoquinoline-1,7-diamine is CCCCNc1nccc2ccc(N)cc12.
What is the InChIKey of 1-N-butylisoquinoline-1,7-diamine?
The InChIKey is JFFRDKREZUGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-7-15-13-12-9-11(14)5-4-10(12)6-8-16-13/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16).
What are the key properties of 1-N-butylisoquinoline-1,7-diamine?
1-N-butylisoquinoline-1,7-diamine has a molecular weight of 215.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butylisoquinoline-1,7-diamine is sourced from PubChem (CID 82570056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).