[1-amino-4-(diaminomethylideneamino)butyl]boronic acid

C5H15BN4O2 — CID 3482116

IUPAC[1-amino-4-(diaminomethylideneamino)butyl]boronic acid
SMILESNC(N)=NCCCC(N)B(O)O
InChIInChI=1S/C5H15BN4O2/c7-4(6(11)12)2-1-3-10-5(8)9/h4,11-12H,1-3,7H2,(H4,8,9,10)
InChIKeyACTXPNAHMKBUTO-UHFFFAOYSA-N
MW174.01 g/mol
LogP-2.62
Rot. Bonds5

About [1-amino-4-(diaminomethylideneamino)butyl]boronic acid

[1-amino-4-(diaminomethylideneamino)butyl]boronic acid (PubChem CID 3482116) has the molecular formula C5H15BN4O2 and a molecular weight of 174.01 g/mol. Its IUPAC name is [1-amino-4-(diaminomethylideneamino)butyl]boronic acid.

Molecular Properties

Compound Name[1-amino-4-(diaminomethylideneamino)butyl]boronic acid
PubChem CID3482116
Molecular FormulaC5H15BN4O2
Molecular Weight174.01 g/mol
Exact Mass174.13
IUPAC Name[1-amino-4-(diaminomethylideneamino)butyl]boronic acid
SMILESNC(N)=NCCCC(N)B(O)O
InChIInChI=1S/C5H15BN4O2/c7-4(6(11)12)2-1-3-10-5(8)9/h4,11-12H,1-3,7H2,(H4,8,9,10)
InChIKeyACTXPNAHMKBUTO-UHFFFAOYSA-N
XLogP-2.62
TPSA130.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.01
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl bromide
CID 148549372
2-[(4S)-4-amino-5-deuterio-5-oxopentyl]guanidine
CID 141342026
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-(4-amino-4-phosphorosobutyl)guanidine
CID 89493357
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl fluoride
CID 54568309

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(diaminomethylideneamino)butyl]boronic acid?
The IUPAC name of [1-amino-4-(diaminomethylideneamino)butyl]boronic acid (CID 3482116) is [1-amino-4-(diaminomethylideneamino)butyl]boronic acid.
What is the SMILES notation for [1-amino-4-(diaminomethylideneamino)butyl]boronic acid?
The canonical SMILES for [1-amino-4-(diaminomethylideneamino)butyl]boronic acid is NC(N)=NCCCC(N)B(O)O.
What is the InChIKey of [1-amino-4-(diaminomethylideneamino)butyl]boronic acid?
The InChIKey is ACTXPNAHMKBUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15BN4O2/c7-4(6(11)12)2-1-3-10-5(8)9/h4,11-12H,1-3,7H2,(H4,8,9,10).
What are the key properties of [1-amino-4-(diaminomethylideneamino)butyl]boronic acid?
[1-amino-4-(diaminomethylideneamino)butyl]boronic acid has a molecular weight of 174.01 g/mol, XLogP of -2.62, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(diaminomethylideneamino)butyl]boronic acid is sourced from PubChem (CID 3482116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).