(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine

C22H25NO2 — CID 66573565

IUPAC(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine
SMILESC#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-20(21-17-24-22(2,3)25-21)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3/t20-,21-/m1/s1
InChIKeyUONPQTNYBNJHCH-NHCUHLMSSA-N
MW335.45 g/mol
LogP3.84
Rot. Bonds6

About (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine

(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine (PubChem CID 66573565) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine
PubChem CID66573565
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine
SMILESC#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-20(21-17-24-22(2,3)25-21)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3/t20-,21-/m1/s1
InChIKeyUONPQTNYBNJHCH-NHCUHLMSSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-Benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
CID 127026552
2-Oxazolidinone, 3-(diphenylmethyl)-5-(2-propynyloxymethyl)-
CID 211833
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850
N,N-dibenzyl-1-(2-(2-methyl-1,3-dioxolan-2-yl)ethyl)cyclopropan-1-amine
CID 21670167
N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
CID 66587526
N-benzyl-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-(trimethylsilylmethyl)methanamine
CID 11232820
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine?
The IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine (CID 66573565) is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine.
What is the SMILES notation for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine?
The canonical SMILES for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine is C#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine?
The InChIKey is UONPQTNYBNJHCH-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-20(21-17-24-22(2,3)25-21)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3/t20-,21-/m1/s1.
What are the key properties of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine?
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine has a molecular weight of 335.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine is sourced from PubChem (CID 66573565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).