acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine

C13H26N2O4 — CID 173127954

IUPACacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN.C=CCNCC=C.CC(=O)O.CC(=O)O
InChIInChI=1S/C6H11N.C3H7N.2C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;2*1H3,(H,3,4)
InChIKeyDJEKKTICVNRSGQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.26
Rot. Bonds5

About acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine

acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine (PubChem CID 173127954) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Nameacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
PubChem CID173127954
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN.C=CCNCC=C.CC(=O)O.CC(=O)O
InChIInChI=1S/C6H11N.C3H7N.2C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;2*1H3,(H,3,4)
InChIKeyDJEKKTICVNRSGQ-UHFFFAOYSA-N
XLogP1.26
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
acetic acid;but-1-ene
CID 88520349
2-(ethylamino)acetic acid;prop-2-en-1-amine
CID 88933155
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
N-prop-2-enylprop-2-en-1-amine;hydrofluoride
CID 86146928
N-prop-2-enylprop-2-en-1-amine;dihydrochloride
CID 23073046
diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride
CID 141088359
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
sodium;hydride;N-prop-2-enylprop-2-en-1-amine
CID 173095987
CID 160895097
CID 160895097
acetic acid;methanediamine
CID 162329452
N-methylprop-2-enamide;prop-2-en-1-amine;hydrochloride
CID 174712757

Frequently Asked Questions

What is the IUPAC name of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine (CID 173127954) is acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine is C=CCN.C=CCNCC=C.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is DJEKKTICVNRSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H7N.2C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;2*1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 274.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 173127954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).