N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine

C17H25NO2 — CID 73121486

IUPACN-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
SMILESC=CCC(CC1COC(C)(C)O1)NCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-4-8-15(11-16-13-19-17(2,3)20-16)18-12-14-9-6-5-7-10-14/h4-7,9-10,15-16,18H,1,8,11-13H2,2-3H3
InChIKeyDAKBDAICDGTHPM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.26
Rot. Bonds7

About N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine

N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine (PubChem CID 73121486) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine.

Molecular Properties

Compound NameN-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
PubChem CID73121486
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
SMILESC=CCC(CC1COC(C)(C)O1)NCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-4-8-15(11-16-13-19-17(2,3)20-16)18-12-14-9-6-5-7-10-14/h4-7,9-10,15-16,18H,1,8,11-13H2,2-3H3
InChIKeyDAKBDAICDGTHPM-UHFFFAOYSA-N
XLogP3.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.26
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

N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
CID 75399543
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 75445606
(7R,9S)-9-phenyl-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170411
N-benzyl-1-tetrahydrofuran-3-yl-propan-2-amine
CID 122156964
N-benzyl-5,5-dimethyloxolan-3-amine
CID 122163726
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
CID 134931243
(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011393
1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011394
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(8-Allyl-1,4-dioxaspiro[4.5]dec-8-yl)-benzyl-amine
CID 11818538

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine?
The IUPAC name of N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine (CID 73121486) is N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine.
What is the SMILES notation for N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine?
The canonical SMILES for N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine is C=CCC(CC1COC(C)(C)O1)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine?
The InChIKey is DAKBDAICDGTHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-8-15(11-16-13-19-17(2,3)20-16)18-12-14-9-6-5-7-10-14/h4-7,9-10,15-16,18H,1,8,11-13H2,2-3H3.
What are the key properties of N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine?
N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine has a molecular weight of 275.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine is sourced from PubChem (CID 73121486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).