2-[4-(diaminomethylideneamino)phenyl]pentanoic acid

C12H17N3O2 — CID 68913610

IUPAC2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H17N3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)15-12(13)14/h4-7,10H,2-3H2,1H3,(H,16,17)(H4,13,14,15)
InChIKeyVWCLANAVJTZVOD-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.56
Rot. Bonds5

About 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid

2-[4-(diaminomethylideneamino)phenyl]pentanoic acid (PubChem CID 68913610) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
PubChem CID68913610
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H17N3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)15-12(13)14/h4-7,10H,2-3H2,1H3,(H,16,17)(H4,13,14,15)
InChIKeyVWCLANAVJTZVOD-UHFFFAOYSA-N
XLogP1.56
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-(4-methylphenyl)pentanamide
CID 91135302
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
CID 67818092
2-(4-cyclopropyloxyphenyl)pentanoic acid
CID 114520015
2-(3-aminophenyl)pentanoic acid
CID 119088607
2-[4-(6-methyl-3-pyridinyl)phenyl]pentanoic acid
CID 68887277
2-(4-tert-butylphenyl)pentanamide
CID 10728355
2-(4-fluorophenyl)heptanoic acid
CID 79435490
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid
CID 175027789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid (CID 68913610) is 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The canonical SMILES for 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The InChIKey is VWCLANAVJTZVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-10(11(16)17)8-4-6-9(7-5-8)15-12(13)14/h4-7,10H,2-3H2,1H3,(H,16,17)(H4,13,14,15).
What are the key properties of 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
2-[4-(diaminomethylideneamino)phenyl]pentanoic acid has a molecular weight of 235.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diaminomethylideneamino)phenyl]pentanoic acid is sourced from PubChem (CID 68913610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).