6-amino-N-butylisoquinoline-1-carboxamide

C14H17N3O — CID 82571716

IUPAC6-amino-N-butylisoquinoline-1-carboxamide
SMILESCCCCNC(=O)c1nccc2cc(N)ccc12
InChIInChI=1S/C14H17N3O/c1-2-3-7-17-14(18)13-12-5-4-11(15)9-10(12)6-8-16-13/h4-6,8-9H,2-3,7,15H2,1H3,(H,17,18)
InChIKeyGZKKUUYBMCWZHO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.35
Rot. Bonds4

About 6-amino-N-butylisoquinoline-1-carboxamide

6-amino-N-butylisoquinoline-1-carboxamide (PubChem CID 82571716) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-amino-N-butylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-amino-N-butylisoquinoline-1-carboxamide
PubChem CID82571716
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name6-amino-N-butylisoquinoline-1-carboxamide
SMILESCCCCNC(=O)c1nccc2cc(N)ccc12
InChIInChI=1S/C14H17N3O/c1-2-3-7-17-14(18)13-12-5-4-11(15)9-10(12)6-8-16-13/h4-6,8-9H,2-3,7,15H2,1H3,(H,17,18)
InChIKeyGZKKUUYBMCWZHO-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.35
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

7-amino-N-(3-methoxypropyl)isoquinoline-1-carboxamide
CID 82571693
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
5-amino-N-butyl-2-ethoxybenzamide
CID 28689998
N-butyl-3-methylpyrazine-2-carboxamide
CID 130272239
3-amino-N-hexylpyrazine-2-carboxamide
CID 32647019
4-N-butyl-7-N-propyl-1,10-phenanthroline-4,7-dicarboxamide
CID 18719623
5-amino-N-octyl-1-benzofuran-2-carboxamide
CID 115565943
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
2,4-diamino-N-hexylbenzamide
CID 61111728
3-N-dodecylpyrazine-2,3-dicarboxamide
CID 66771838
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-butylisoquinoline-1-carboxamide?
The IUPAC name of 6-amino-N-butylisoquinoline-1-carboxamide (CID 82571716) is 6-amino-N-butylisoquinoline-1-carboxamide.
What is the SMILES notation for 6-amino-N-butylisoquinoline-1-carboxamide?
The canonical SMILES for 6-amino-N-butylisoquinoline-1-carboxamide is CCCCNC(=O)c1nccc2cc(N)ccc12.
What is the InChIKey of 6-amino-N-butylisoquinoline-1-carboxamide?
The InChIKey is GZKKUUYBMCWZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-3-7-17-14(18)13-12-5-4-11(15)9-10(12)6-8-16-13/h4-6,8-9H,2-3,7,15H2,1H3,(H,17,18).
What are the key properties of 6-amino-N-butylisoquinoline-1-carboxamide?
6-amino-N-butylisoquinoline-1-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-butylisoquinoline-1-carboxamide is sourced from PubChem (CID 82571716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).