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

C28H29NO2 — CID 66573566

IUPAC(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
SMILESCC1(C)OC[C@H]([C@@H](C#Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C28H29NO2/c1-28(2)30-22-27(31-28)26(19-18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27H,20-22H2,1-2H3/t26-,27-/m1/s1
InChIKeyUEDAJTUCMUNFDH-KAYWLYCHSA-N
MW411.55 g/mol
LogP5.26
Rot. Bonds6

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

(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine (PubChem CID 66573566) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
PubChem CID66573566
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
SMILESCC1(C)OC[C@H]([C@@H](C#Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C28H29NO2/c1-28(2)30-22-27(31-28)26(19-18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27H,20-22H2,1-2H3/t26-,27-/m1/s1
InChIKeyUEDAJTUCMUNFDH-KAYWLYCHSA-N
XLogP5.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
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]-3-phenylprop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)-(furan-2-yl)methyl]hydroxylamine
CID 4669755
(2R)-N,N-dibenzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-amine
CID 155444946
(4S)-4-[(E,1S)-1-[benzyl(benzylsulfamoyl)amino]but-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 46918492
O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
CID 11279910
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine (CID 66573566) is (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine is CC1(C)OC[C@H]([C@@H](C#Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1.
What is the InChIKey of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine?
The InChIKey is UEDAJTUCMUNFDH-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H29NO2/c1-28(2)30-22-27(31-28)26(19-18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,26-27H,20-22H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of (1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine?
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine has a molecular weight of 411.55 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]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 66573566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).