[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid

C5H11BN2O2 — CID 174100005

IUPAC[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid
SMILESC=C/C(=C\N(C)N)B(O)O
InChIInChI=1S/C5H11BN2O2/c1-3-5(6(9)10)4-8(2)7/h3-4,9-10H,1,7H2,2H3/b5-4+
InChIKeyGOAORCRMEAFKTL-SNAWJCMRSA-N
MW141.97 g/mol
LogP-1.13
Rot. Bonds3

About [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid

[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid (PubChem CID 174100005) has the molecular formula C5H11BN2O2 and a molecular weight of 141.97 g/mol. Its IUPAC name is [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid.

Molecular Properties

Compound Name[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid
PubChem CID174100005
Molecular FormulaC5H11BN2O2
Molecular Weight141.97 g/mol
Exact Mass142.09
IUPAC Name[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid
SMILESC=C/C(=C\N(C)N)B(O)O
InChIInChI=1S/C5H11BN2O2/c1-3-5(6(9)10)4-8(2)7/h3-4,9-10H,1,7H2,2H3/b5-4+
InChIKeyGOAORCRMEAFKTL-SNAWJCMRSA-N
XLogP-1.13
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.97
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[amino(methyl)amino]-1-N'-methylethene-1,1-diamine
CID 155247228
N-[(Z)-1-[amino(methyl)amino]prop-1-en-2-yl]methanimine
CID 90369842
boric acid;N,N-dimethylmethanamine
CID 87240079
(Z)-1-[amino(methyl)amino]-3-chlorobut-1-en-2-amine
CID 170098899
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
(Z)-3-[amino(methyl)amino]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 131994289
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
CID 143927143
1-buta-1,3-dienyl-1-methylhydrazine
CID 91065871
1-methyl-1-[(E)-2,3,4-trimethylpent-1-enyl]hydrazine
CID 155276567
azane;boric acid
CID 172700013
(Z)-N-buta-1,3-dien-2-yl-N',N'-dimethylethene-1,2-diamine
CID 126614791
(Z)-1-N,1-N-dimethylprop-1-ene-1,2-diamine
CID 88777001

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid?
The IUPAC name of [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid (CID 174100005) is [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid.
What is the SMILES notation for [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid?
The canonical SMILES for [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid is C=C/C(=C\N(C)N)B(O)O.
What is the InChIKey of [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid?
The InChIKey is GOAORCRMEAFKTL-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H11BN2O2/c1-3-5(6(9)10)4-8(2)7/h3-4,9-10H,1,7H2,2H3/b5-4+.
What are the key properties of [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid?
[(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid has a molecular weight of 141.97 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[amino(methyl)amino]buta-1,3-dien-2-yl]boronic acid is sourced from PubChem (CID 174100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).