2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine

C9H17NO2 — CID 130754247

IUPAC2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1CCN
InChIInChI=1S/C9H17NO2/c1-4-7-8(5-6-10)12-9(2,3)11-7/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8+/m0/s1
InChIKeyODUPDMOJUDPRHC-JGVFFNPUSA-N
MW171.24 g/mol
LogP1.04
Rot. Bonds3

About 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine

2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine (PubChem CID 130754247) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
PubChem CID130754247
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1CCN
InChIInChI=1S/C9H17NO2/c1-4-7-8(5-6-10)12-9(2,3)11-7/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8+/m0/s1
InChIKeyODUPDMOJUDPRHC-JGVFFNPUSA-N
XLogP1.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 102065390
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 2829039
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102435933
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine (CID 130754247) is 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine is C=C[C@@H]1OC(C)(C)O[C@@H]1CCN.
What is the InChIKey of 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is ODUPDMOJUDPRHC-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7-8(5-6-10)12-9(2,3)11-7/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 171.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 130754247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).