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

C20H29NO2 — CID 56651054

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)N(CC=C)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-6-11-18(19-15-22-20(4,5)23-19)21(14-7-2)16(3)17-12-9-8-10-13-17/h6-10,12-13,16,18-19H,1-2,11,14-15H2,3-5H3/t16-,18+,19+/m0/s1
InChIKeyZOJJDPUPYQGBDJ-QXAKKESOSA-N
MW315.46 g/mol
LogP4.33
Rot. Bonds8

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

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine (PubChem CID 56651054) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
PubChem CID56651054
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)N(CC=C)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-6-11-18(19-15-22-20(4,5)23-19)21(14-7-2)16(3)17-12-9-8-10-13-17/h6-10,12-13,16,18-19H,1-2,11,14-15H2,3-5H3/t16-,18+,19+/m0/s1
InChIKeyZOJJDPUPYQGBDJ-QXAKKESOSA-N
XLogP4.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
CID 127026552
4-Benzyl-1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
CID 127028726
6-Benzyl-7-methyl-1,4-dioxa-7-azaspiro(4,5)decane
CID 128109
1-Benzyl-1-{[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 5101318
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
CID 75399543
9-[(4-Fluoro-2-methylphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 104013520
8-Benzyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 726449
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
N-Benzyl(2,2-dibutyl-1,3,2-dioxastannolan-4-yl)-N-methylmethanamine
CID 16683177
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine (CID 56651054) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-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]-N-prop-2-enylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine is C=CC[C@H]([C@H]1COC(C)(C)O1)N(CC=C)[C@@H](C)c1ccccc1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine?
The InChIKey is ZOJJDPUPYQGBDJ-QXAKKESOSA-N. The full InChI is InChI=1S/C20H29NO2/c1-6-11-18(19-15-22-20(4,5)23-19)21(14-7-2)16(3)17-12-9-8-10-13-17/h6-10,12-13,16,18-19H,1-2,11,14-15H2,3-5H3/t16-,18+,19+/m0/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine has a molecular weight of 315.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 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]-N-prop-2-enylbut-3-en-1-amine is sourced from PubChem (CID 56651054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).