5-heptoxy-3-iminoisoindol-1-amine

C15H21N3O — CID 139672262

IUPAC5-heptoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OCCCCCCC)cc21
InChIInChI=1S/C15H21N3O/c1-2-3-4-5-6-9-19-11-7-8-12-13(10-11)15(17)18-14(12)16/h7-8,10H,2-6,9H2,1H3,(H3,16,17,18)
InChIKeyYVMWUKYDTAWMDI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.08
Rot. Bonds7

About 5-heptoxy-3-iminoisoindol-1-amine

5-heptoxy-3-iminoisoindol-1-amine (PubChem CID 139672262) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-heptoxy-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name5-heptoxy-3-iminoisoindol-1-amine
PubChem CID139672262
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-heptoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OCCCCCCC)cc21
InChIInChI=1S/C15H21N3O/c1-2-3-4-5-6-9-19-11-7-8-12-13(10-11)15(17)18-14(12)16/h7-8,10H,2-6,9H2,1H3,(H3,16,17,18)
InChIKeyYVMWUKYDTAWMDI-UHFFFAOYSA-N
XLogP3.08
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
4-heptoxybenzene-1,2-diamine
CID 54795786
ethane;3-iminobenzo[f]isoindol-1-amine;propane
CID 91220284
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-methyl-4-nonoxyaniline
CID 43128997
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
(1-amino-3-iminoisoindol-5-yl)methanethiol
CID 155714870
6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
CID 139699022
1,4-dipentoxybenzene
CID 18314717
2-amino-5-heptoxybenzoic acid
CID 54888058

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-3-iminoisoindol-1-amine?
The IUPAC name of 5-heptoxy-3-iminoisoindol-1-amine (CID 139672262) is 5-heptoxy-3-iminoisoindol-1-amine.
What is the SMILES notation for 5-heptoxy-3-iminoisoindol-1-amine?
The canonical SMILES for 5-heptoxy-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2ccc(OCCCCCCC)cc21.
What is the InChIKey of 5-heptoxy-3-iminoisoindol-1-amine?
The InChIKey is YVMWUKYDTAWMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-3-4-5-6-9-19-11-7-8-12-13(10-11)15(17)18-14(12)16/h7-8,10H,2-6,9H2,1H3,(H3,16,17,18).
What are the key properties of 5-heptoxy-3-iminoisoindol-1-amine?
5-heptoxy-3-iminoisoindol-1-amine has a molecular weight of 259.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-3-iminoisoindol-1-amine is sourced from PubChem (CID 139672262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).