(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine

C18H23NO2 — CID 10891436

IUPAC(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine
SMILESC#CC[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C18H23NO2/c1-5-10-15(19-13-14-11-8-7-9-12-14)17-16(6-2)20-18(3,4)21-17/h1,6-9,11-12,15-17,19H,2,10,13H2,3-4H3/t15-,16+,17-/m0/s1
InChIKeyLWTCJDZOBAWXIK-BBWFWOEESA-N
MW285.39 g/mol
LogP2.87
Rot. Bonds6

About (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine

(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine (PubChem CID 10891436) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine
PubChem CID10891436
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine
SMILESC#CC[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C18H23NO2/c1-5-10-15(19-13-14-11-8-7-9-12-14)17-16(6-2)20-18(3,4)21-17/h1,6-9,11-12,15-17,19H,2,10,13H2,3-4H3/t15-,16+,17-/m0/s1
InChIKeyLWTCJDZOBAWXIK-BBWFWOEESA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
(2S)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile
CID 11507186

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine?
The IUPAC name of (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine (CID 10891436) is (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine.
What is the SMILES notation for (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine?
The canonical SMILES for (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine is C#CC[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine?
The InChIKey is LWTCJDZOBAWXIK-BBWFWOEESA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-10-15(19-13-14-11-8-7-9-12-14)17-16(6-2)20-18(3,4)21-17/h1,6-9,11-12,15-17,19H,2,10,13H2,3-4H3/t15-,16+,17-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine?
(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine has a molecular weight of 285.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine is sourced from PubChem (CID 10891436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).