6-[4-(diaminomethylideneamino)phenyl]hexanoic acid

C13H19N3O2 — CID 14218725

IUPAC6-[4-(diaminomethylideneamino)phenyl]hexanoic acid
SMILESNC(N)=Nc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c14-13(15)16-11-8-6-10(7-9-11)4-2-1-3-5-12(17)18/h6-9H,1-5H2,(H,17,18)(H4,14,15,16)
InChIKeyIFKXMQJCUKYRKG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.78
Rot. Bonds7

About 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid

6-[4-(diaminomethylideneamino)phenyl]hexanoic acid (PubChem CID 14218725) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(diaminomethylideneamino)phenyl]hexanoic acid
PubChem CID14218725
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[4-(diaminomethylideneamino)phenyl]hexanoic acid
SMILESNC(N)=Nc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2/c14-13(15)16-11-8-6-10(7-9-11)4-2-1-3-5-12(17)18/h6-9H,1-5H2,(H,17,18)(H4,14,15,16)
InChIKeyIFKXMQJCUKYRKG-UHFFFAOYSA-N
XLogP1.78
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid?
The IUPAC name of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid (CID 14218725) is 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid.
What is the SMILES notation for 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid?
The canonical SMILES for 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid is NC(N)=Nc1ccc(CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid?
The InChIKey is IFKXMQJCUKYRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-13(15)16-11-8-6-10(7-9-11)4-2-1-3-5-12(17)18/h6-9H,1-5H2,(H,17,18)(H4,14,15,16).
What are the key properties of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid?
6-[4-(diaminomethylideneamino)phenyl]hexanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid is sourced from PubChem (CID 14218725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).