acetic acid;N-prop-2-enylbutan-1-amine

C9H19NO2 — CID 138596186

IUPACacetic acid;N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCC.CC(=O)O
InChIInChI=1S/C7H15N.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h4,8H,2-3,5-7H2,1H3;1H3,(H,3,4)
InChIKeyYBYUEFHZXYBUOA-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.65
Rot. Bonds5

About acetic acid;N-prop-2-enylbutan-1-amine

acetic acid;N-prop-2-enylbutan-1-amine (PubChem CID 138596186) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is acetic acid;N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Nameacetic acid;N-prop-2-enylbutan-1-amine
PubChem CID138596186
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameacetic acid;N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCC.CC(=O)O
InChIInChI=1S/C7H15N.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h4,8H,2-3,5-7H2,1H3;1H3,(H,3,4)
InChIKeyYBYUEFHZXYBUOA-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
Butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate
CID 118713926
acetic acid;N-prop-2-enylprop-2-en-1-amine
CID 87182263
acetic acid;2-N-prop-2-enylpropane-1,2-diamine
CID 87207093
Tris(prop-2-enyl)azanium acetate
CID 87689086
prop-2-enoic acid;N-propylpropan-1-amine
CID 87697192
propanoic acid;N-prop-2-enylprop-2-en-1-amine
CID 87985553
Prop-2-en-1-amine;2-(propylamino)acetic acid
CID 88011033
carbonic acid;N-prop-2-enylpropan-1-amine
CID 88080293

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-prop-2-enylbutan-1-amine?
The IUPAC name of acetic acid;N-prop-2-enylbutan-1-amine (CID 138596186) is acetic acid;N-prop-2-enylbutan-1-amine.
What is the SMILES notation for acetic acid;N-prop-2-enylbutan-1-amine?
The canonical SMILES for acetic acid;N-prop-2-enylbutan-1-amine is C=CCNCCCC.CC(=O)O.
What is the InChIKey of acetic acid;N-prop-2-enylbutan-1-amine?
The InChIKey is YBYUEFHZXYBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C2H4O2/c1-3-5-7-8-6-4-2;1-2(3)4/h4,8H,2-3,5-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-prop-2-enylbutan-1-amine?
acetic acid;N-prop-2-enylbutan-1-amine has a molecular weight of 173.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 138596186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).