3-(diaminomethyl)but-3-en-1-ol

C5H12N2O — CID 88602103

IUPAC3-(diaminomethyl)but-3-en-1-ol
SMILESC=C(CCO)C(N)N
InChIInChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h5,8H,1-3,6-7H2
InChIKeyCCLNKOBIPPXXME-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.83
Rot. Bonds3

About 3-(diaminomethyl)but-3-en-1-ol

3-(diaminomethyl)but-3-en-1-ol (PubChem CID 88602103) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-(diaminomethyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-(diaminomethyl)but-3-en-1-ol
PubChem CID88602103
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name3-(diaminomethyl)but-3-en-1-ol
SMILESC=C(CCO)C(N)N
InChIInChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h5,8H,1-3,6-7H2
InChIKeyCCLNKOBIPPXXME-UHFFFAOYSA-N
XLogP-0.83
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(methyldiazenyl)but-3-en-1-ol
CID 166913863
7-amino-6-methylideneoctan-1-ol
CID 91152854
ethane-1,1-diamine;ethane-1,2-diol
CID 88638607
1-iodoprop-2-ene-1,2-diamine
CID 126580837
4-[amino(hydroxy)methyl]pent-4-enoic acid
CID 129291308
hydroxymethyl 4-hydroxy-2-methylidenebutanoate
CID 22358531
2-(methoxymethyl)-4-methylpent-1-en-3-amine
CID 130921121
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
(3R)-3-amino-6-hydroxy-4-oxohexanoic acid
CID 87490126
6,6-dimethyl-3-methylideneheptan-2-amine
CID 145153539
3-amino-3-cyclohex-2-en-1-ylpropan-1-ol
CID 68852884
3-amino-3-cyclohex-3-en-1-ylpropan-1-ol
CID 55250623

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethyl)but-3-en-1-ol?
The IUPAC name of 3-(diaminomethyl)but-3-en-1-ol (CID 88602103) is 3-(diaminomethyl)but-3-en-1-ol.
What is the SMILES notation for 3-(diaminomethyl)but-3-en-1-ol?
The canonical SMILES for 3-(diaminomethyl)but-3-en-1-ol is C=C(CCO)C(N)N.
What is the InChIKey of 3-(diaminomethyl)but-3-en-1-ol?
The InChIKey is CCLNKOBIPPXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h5,8H,1-3,6-7H2.
What are the key properties of 3-(diaminomethyl)but-3-en-1-ol?
3-(diaminomethyl)but-3-en-1-ol has a molecular weight of 116.16 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethyl)but-3-en-1-ol is sourced from PubChem (CID 88602103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).