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

C8H18N2O2 — CID 87207093

IUPACacetic acid;2-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNC(C)CN.CC(=O)O
InChIInChI=1S/C6H14N2.C2H4O2/c1-3-4-8-6(2)5-7;1-2(3)4/h3,6,8H,1,4-5,7H2,2H3;1H3,(H,3,4)
InChIKeyDUJWVKFSCYHLEA-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.20
Rot. Bonds4

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

acetic acid;2-N-prop-2-enylpropane-1,2-diamine (PubChem CID 87207093) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is acetic acid;2-N-prop-2-enylpropane-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;2-N-prop-2-enylpropane-1,2-diamine
PubChem CID87207093
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nameacetic acid;2-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNC(C)CN.CC(=O)O
InChIInChI=1S/C6H14N2.C2H4O2/c1-3-4-8-6(2)5-7;1-2(3)4/h3,6,8H,1,4-5,7H2,2H3;1H3,(H,3,4)
InChIKeyDUJWVKFSCYHLEA-UHFFFAOYSA-N
XLogP0.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Acetic acid;1-prop-2-enylpiperazine
CID 70468695
acetic acid;N-prop-2-enylprop-2-en-1-amine
CID 87182263
3-Aminopropanoic acid;2-(prop-2-enylamino)propanamide
CID 87492445
2-[2-[2-(Prop-2-enylamino)ethylamino]ethylamino]acetic acid
CID 87553319
propanoic acid;N-prop-2-enylprop-2-en-1-amine
CID 87985553
acetic acid;1-N-prop-2-enylpropane-1,2-diamine
CID 88108084
3-[2-(2-Aminopropylamino)propyl-prop-2-enylamino]propanoic acid
CID 88654556
propanoic acid;1-N-[1-(prop-2-enylamino)propan-2-yl]propane-1,2-diamine
CID 88654756
3-[2-Aminopropyl(prop-2-enyl)amino]propanoic acid
CID 88654867
acetic acid;N'-prop-2-enylpropane-1,3-diamine
CID 134364418
acetic acid;N-prop-2-enylbutan-1-amine
CID 138596186
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 139410605

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-N-prop-2-enylpropane-1,2-diamine?
The IUPAC name of acetic acid;2-N-prop-2-enylpropane-1,2-diamine (CID 87207093) is acetic acid;2-N-prop-2-enylpropane-1,2-diamine.
What is the SMILES notation for acetic acid;2-N-prop-2-enylpropane-1,2-diamine?
The canonical SMILES for acetic acid;2-N-prop-2-enylpropane-1,2-diamine is C=CCNC(C)CN.CC(=O)O.
What is the InChIKey of acetic acid;2-N-prop-2-enylpropane-1,2-diamine?
The InChIKey is DUJWVKFSCYHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C2H4O2/c1-3-4-8-6(2)5-7;1-2(3)4/h3,6,8H,1,4-5,7H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-N-prop-2-enylpropane-1,2-diamine?
acetic acid;2-N-prop-2-enylpropane-1,2-diamine has a molecular weight of 174.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-N-prop-2-enylpropane-1,2-diamine is sourced from PubChem (CID 87207093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).