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

C26H33NO2 — CID 66573613

IUPAC(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine
SMILESCC(C)(C)C#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H33NO2/c1-25(2,3)17-16-23(24-20-28-26(4,5)29-24)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,23-24H,18-20H2,1-5H3/t23-,24-/m1/s1
InChIKeyXTCVDNAYWHMNNM-DNQXCXABSA-N
MW391.56 g/mol
LogP5.26
Rot. Bonds6

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

(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine (PubChem CID 66573613) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine
PubChem CID66573613
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine
SMILESCC(C)(C)C#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H33NO2/c1-25(2,3)17-16-23(24-20-28-26(4,5)29-24)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,23-24H,18-20H2,1-5H3/t23-,24-/m1/s1
InChIKeyXTCVDNAYWHMNNM-DNQXCXABSA-N
XLogP5.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.26
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]-4,4-dimethylpent-2-yn-1-amine with MolForge

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Related Compounds

1-Benzyl-1-{[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 5101318
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-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
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580
(3aR,4S,6R,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10612582
(3aS,4R,6R,6aR)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10660164
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine?
The IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine (CID 66573613) is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine.
What is the SMILES notation for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine?
The canonical SMILES for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine is CC(C)(C)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]-4,4-dimethylpent-2-yn-1-amine?
The InChIKey is XTCVDNAYWHMNNM-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33NO2/c1-25(2,3)17-16-23(24-20-28-26(4,5)29-24)27(18-21-12-8-6-9-13-21)19-22-14-10-7-11-15-22/h6-15,23-24H,18-20H2,1-5H3/t23-,24-/m1/s1.
What are the key properties of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine?
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine has a molecular weight of 391.56 g/mol, XLogP of 5.26, 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]-4,4-dimethylpent-2-yn-1-amine is sourced from PubChem (CID 66573613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).