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

C13H20ClN3O2 — CID 14218726

IUPAC6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2.ClH/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);1H
InChIKeyMWOUDRJHECTQKA-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.20
Rot. Bonds7

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

6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride (PubChem CID 14218726) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride
PubChem CID14218726
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCCCCC(=O)O)cc1
InChIInChI=1S/C13H19N3O2.ClH/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);1H
InChIKeyMWOUDRJHECTQKA-UHFFFAOYSA-N
XLogP2.20
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.20
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;hydrochloride?
The IUPAC name of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride (CID 14218726) is 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride is Cl.NC(N)=Nc1ccc(CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride?
The InChIKey is MWOUDRJHECTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/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);1H.
What are the key properties of 6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride?
6-[4-(diaminomethylideneamino)phenyl]hexanoic acid;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 2.20, 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;hydrochloride is sourced from PubChem (CID 14218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).