(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane

C7H15NO — CID 142851465

IUPAC(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
SMILESC=C(C)/C=C(\N)O.CC
InChIInChI=1S/C5H9NO.C2H6/c1-4(2)3-5(6)7;1-2/h3,7H,1,6H2,2H3;1-2H3/b5-3+;
InChIKeySWYRJPIMLZSAJL-WGCWOXMQSA-N
MW129.20 g/mol
LogP1.95
Rot. Bonds1

About (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane

(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane (PubChem CID 142851465) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane.

Molecular Properties

Compound Name(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
PubChem CID142851465
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
SMILESC=C(C)/C=C(\N)O.CC
InChIInChI=1S/C5H9NO.C2H6/c1-4(2)3-5(6)7;1-2/h3,7H,1,6H2,2H3;1-2H3/b5-3+;
InChIKeySWYRJPIMLZSAJL-WGCWOXMQSA-N
XLogP1.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
(2Z,4Z)-3,4,6-trimethylhepta-2,4,6-trien-2-amine
CID 126639396
(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
CID 143693486
3-(2-methylprop-2-enylidene)penta-1,4-diene-2,4-diol
CID 142358246
tris(4-amino-4-hydroxybut-3-en-2-one);iron
CID 147271636
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
O-[(2Z)-4-methylpenta-2,4-dien-2-yl]hydroxylamine
CID 89191729
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(2E)-2,4-dimethylpenta-2,4-dien-1-amine
CID 126656213
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405

Frequently Asked Questions

What is the IUPAC name of (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane?
The IUPAC name of (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane (CID 142851465) is (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane.
What is the SMILES notation for (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane?
The canonical SMILES for (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane is C=C(C)/C=C(\N)O.CC.
What is the InChIKey of (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane?
The InChIKey is SWYRJPIMLZSAJL-WGCWOXMQSA-N. The full InChI is InChI=1S/C5H9NO.C2H6/c1-4(2)3-5(6)7;1-2/h3,7H,1,6H2,2H3;1-2H3/b5-3+;.
What are the key properties of (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane?
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane has a molecular weight of 129.20 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane is sourced from PubChem (CID 142851465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).