N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine

C8H15NO — CID 45076235

IUPACN-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1OC1(C)C
InChIInChI=1S/C8H15NO/c1-4-5-9-6-7-8(2,3)10-7/h4,7,9H,1,5-6H2,2-3H3
InChIKeyFIMBGNSZXPLVBE-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.94
Rot. Bonds4

About N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine

N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine (PubChem CID 45076235) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine
PubChem CID45076235
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC NameN-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1OC1(C)C
InChIInChI=1S/C8H15NO/c1-4-5-9-6-7-8(2,3)10-7/h4,7,9H,1,5-6H2,2-3H3
InChIKeyFIMBGNSZXPLVBE-UHFFFAOYSA-N
XLogP0.94
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-N'-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethane-1,2-diamine
CID 79350831
N-prop-2-enylprop-2-en-1-amine;dihydrochloride
CID 23073046
N-prop-2-enylprop-2-en-1-amine;hydrofluoride
CID 86146928
N-[(4-ethylcyclohexyl)methyl]prop-2-en-1-amine
CID 62139739
sodium;hydride;N-prop-2-enylprop-2-en-1-amine
CID 173095987
iron;N-methylprop-2-en-1-amine
CID 175581190
oxirane;N-prop-2-enylprop-2-en-1-amine
CID 174833487
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
N-[[3-[(prop-2-enylamino)methyl]cyclohexyl]methyl]prop-2-en-1-amine
CID 118013747
(3R)-3-ethyl-2,2-dimethyloxirane
CID 12568504
sodium;N-ethylprop-2-en-1-amine;hydride
CID 173234565
2,2-dimethyl-3-(3-methylpent-4-enyl)oxirane
CID 527249

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine (CID 45076235) is N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine is C=CCNCC1OC1(C)C.
What is the InChIKey of N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is FIMBGNSZXPLVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-5-9-6-7-8(2,3)10-7/h4,7,9H,1,5-6H2,2-3H3.
What are the key properties of N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine?
N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 141.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 45076235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).