(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine

C17H25NO2 — CID 56651053

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
SMILESC=CC[C@@H](N[C@@H](C)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H25NO2/c1-5-9-15(16-12-19-17(3,4)20-16)18-13(2)14-10-7-6-8-11-14/h5-8,10-11,13,15-16,18H,1,9,12H2,2-4H3/t13-,15+,16+/m0/s1
InChIKeyAXXSMDBFHYIFRQ-NUEKZKHPSA-N
MW275.39 g/mol
LogP3.43
Rot. Bonds6

About (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine (PubChem CID 56651053) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
PubChem CID56651053
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
SMILESC=CC[C@@H](N[C@@H](C)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H25NO2/c1-5-9-15(16-12-19-17(3,4)20-16)18-13(2)14-10-7-6-8-11-14/h5-8,10-11,13,15-16,18H,1,9,12H2,2-4H3/t13-,15+,16+/m0/s1
InChIKeyAXXSMDBFHYIFRQ-NUEKZKHPSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.43
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

(Benzylamino)acetaldehyde diethyl acetal
CID 521961
N-Benzyloxolan-3-amine
CID 14977996
Benzyl[2-(2-methoxyethoxy)ethyl]amine
CID 23009185
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
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
(2-Methyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3144564
Benzyl-(2,2-dimethoxy-1-methyl-ethyl)-amine
CID 12293011
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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine (CID 56651053) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine.
What is the SMILES notation for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine is C=CC[C@@H](N[C@@H](C)c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine?
The InChIKey is AXXSMDBFHYIFRQ-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-9-15(16-12-19-17(3,4)20-16)18-13(2)14-10-7-6-8-11-14/h5-8,10-11,13,15-16,18H,1,9,12H2,2-4H3/t13-,15+,16+/m0/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine is sourced from PubChem (CID 56651053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).