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

C12H17N3O2 — CID 174893265

IUPAC2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1N=C(N)N
InChIInChI=1S/C12H17N3O2/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)15-12(13)14/h3-4,6-7,9H,2,5H2,1H3,(H,16,17)(H4,13,14,15)
InChIKeyBVMYOCMWMPSTTI-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.56
Rot. Bonds5

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

2-[2-(diaminomethylideneamino)phenyl]pentanoic acid (PubChem CID 174893265) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
PubChem CID174893265
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1N=C(N)N
InChIInChI=1S/C12H17N3O2/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)15-12(13)14/h3-4,6-7,9H,2,5H2,1H3,(H,16,17)(H4,13,14,15)
InChIKeyBVMYOCMWMPSTTI-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]henicosanoic acid
CID 69479694
2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
CID 11978479
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-[4-(diaminomethylideneamino)phenyl]pentanoic acid
CID 68913610
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
CID 104571902
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
carbamic acid;3-(2-chlorophenyl)hexan-2-one
CID 145375044
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2,3-diamino-6-phenylphenyl)pentanoic acid
CID 57185698
2-quinolin-5-ylpentanoic acid
CID 83042751

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid (CID 174893265) is 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccccc1N=C(N)N.
What is the InChIKey of 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid?
The InChIKey is BVMYOCMWMPSTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-5-9(11(16)17)8-6-3-4-7-10(8)15-12(13)14/h3-4,6-7,9H,2,5H2,1H3,(H,16,17)(H4,13,14,15).
What are the key properties of 2-[2-(diaminomethylideneamino)phenyl]pentanoic acid?
2-[2-(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-[2-(diaminomethylideneamino)phenyl]pentanoic acid is sourced from PubChem (CID 174893265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).