1-aminoethanol;(E)-but-2-enoic acid

C6H13NO3 — CID 87299473

IUPAC1-aminoethanol;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.CC(N)O
InChIInChI=1S/C4H6O2.C2H7NO/c1-2-3-4(5)6;1-2(3)4/h2-3H,1H3,(H,5,6);2,4H,3H2,1H3/b3-2+;
InChIKeyHPNALZQAVDLBAL-SQQVDAMQSA-N
MW147.17 g/mol
LogP-0.07
Rot. Bonds1

About 1-aminoethanol;(E)-but-2-enoic acid

1-aminoethanol;(E)-but-2-enoic acid (PubChem CID 87299473) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 1-aminoethanol;(E)-but-2-enoic acid.

Molecular Properties

Compound Name1-aminoethanol;(E)-but-2-enoic acid
PubChem CID87299473
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name1-aminoethanol;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.CC(N)O
InChIInChI=1S/C4H6O2.C2H7NO/c1-2-3-4(5)6;1-2(3)4/h2-3H,1H3,(H,5,6);2,4H,3H2,1H3/b3-2+;
InChIKeyHPNALZQAVDLBAL-SQQVDAMQSA-N
XLogP-0.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
acetic acid;1-aminoethanol
CID 87647185
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
hexa-2,4-dienoic acid;propan-2-ol
CID 174930282
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
but-2-enamide;but-2-enedioic acid
CID 159670404
5-amino-6-hydroxy-4-oxohept-2-enoic acid
CID 173433315

Frequently Asked Questions

What is the IUPAC name of 1-aminoethanol;(E)-but-2-enoic acid?
The IUPAC name of 1-aminoethanol;(E)-but-2-enoic acid (CID 87299473) is 1-aminoethanol;(E)-but-2-enoic acid.
What is the SMILES notation for 1-aminoethanol;(E)-but-2-enoic acid?
The canonical SMILES for 1-aminoethanol;(E)-but-2-enoic acid is C/C=C/C(=O)O.CC(N)O.
What is the InChIKey of 1-aminoethanol;(E)-but-2-enoic acid?
The InChIKey is HPNALZQAVDLBAL-SQQVDAMQSA-N. The full InChI is InChI=1S/C4H6O2.C2H7NO/c1-2-3-4(5)6;1-2(3)4/h2-3H,1H3,(H,5,6);2,4H,3H2,1H3/b3-2+;.
What are the key properties of 1-aminoethanol;(E)-but-2-enoic acid?
1-aminoethanol;(E)-but-2-enoic acid has a molecular weight of 147.17 g/mol, XLogP of -0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethanol;(E)-but-2-enoic acid is sourced from PubChem (CID 87299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).