acetic acid;N'-prop-2-enylpropane-1,3-diamine

C8H18N2O2 — CID 134364418

IUPACacetic acid;N'-prop-2-enylpropane-1,3-diamine
SMILESC=CCNCCCN.CC(=O)O
InChIInChI=1S/C6H14N2.C2H4O2/c1-2-5-8-6-3-4-7;1-2(3)4/h2,8H,1,3-7H2;1H3,(H,3,4)
InChIKeyDTEZRWRYVSFKHZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.20
Rot. Bonds5

About acetic acid;N'-prop-2-enylpropane-1,3-diamine

acetic acid;N'-prop-2-enylpropane-1,3-diamine (PubChem CID 134364418) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is acetic acid;N'-prop-2-enylpropane-1,3-diamine.

Molecular Properties

Compound Nameacetic acid;N'-prop-2-enylpropane-1,3-diamine
PubChem CID134364418
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nameacetic acid;N'-prop-2-enylpropane-1,3-diamine
SMILESC=CCNCCCN.CC(=O)O
InChIInChI=1S/C6H14N2.C2H4O2/c1-2-5-8-6-3-4-7;1-2(3)4/h2,8H,1,3-7H2;1H3,(H,3,4)
InChIKeyDTEZRWRYVSFKHZ-UHFFFAOYSA-N
XLogP0.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-prop-2-enylbutan-1-amine;2,2,2-trifluoroacetic acid
CID 145948163
Methyl-bis(prop-2-enyl)azanium acetate
CID 73556402
N-prop-2-enylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 173273421
Diallylammonium acetate
CID 134716123
N,N'-diethylpropane-1,3-diamine;ethene;prop-2-enoic acid
CID 153870
2-[3-Aminopropyl(prop-2-enyl)amino]acetic acid
CID 79275902
3-(dimethylamino)propanoic acid;N-methylprop-2-en-1-amine
CID 87098202
2-[Ethyl(propyl)amino]acetic acid;prop-2-en-1-amine
CID 87168079
2-[Ethyl-[3-(prop-2-enylamino)propyl]amino]acetic acid
CID 87168080
acetic acid;N-prop-2-enylprop-2-en-1-amine
CID 87182263
acetic acid;2-N-prop-2-enylpropane-1,2-diamine
CID 87207093
N'-ethylpropane-1,3-diamine;prop-2-enoic acid
CID 87238122

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-prop-2-enylpropane-1,3-diamine?
The IUPAC name of acetic acid;N'-prop-2-enylpropane-1,3-diamine (CID 134364418) is acetic acid;N'-prop-2-enylpropane-1,3-diamine.
What is the SMILES notation for acetic acid;N'-prop-2-enylpropane-1,3-diamine?
The canonical SMILES for acetic acid;N'-prop-2-enylpropane-1,3-diamine is C=CCNCCCN.CC(=O)O.
What is the InChIKey of acetic acid;N'-prop-2-enylpropane-1,3-diamine?
The InChIKey is DTEZRWRYVSFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C2H4O2/c1-2-5-8-6-3-4-7;1-2(3)4/h2,8H,1,3-7H2;1H3,(H,3,4).
What are the key properties of acetic acid;N'-prop-2-enylpropane-1,3-diamine?
acetic acid;N'-prop-2-enylpropane-1,3-diamine has a molecular weight of 174.24 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-prop-2-enylpropane-1,3-diamine is sourced from PubChem (CID 134364418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).