(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine

C27H33NO2 — CID 86278536

IUPAC(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine
SMILESCCOC(C[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCC
InChIInChI=1S/C27H33NO2/c1-3-29-27(30-4-2)20-26(25-18-12-7-13-19-25)28(21-23-14-8-5-9-15-23)22-24-16-10-6-11-17-24/h5-19,26-27H,3-4,20-22H2,1-2H3/t26-/m0/s1
InChIKeyMEADOXAQAXDZAZ-SANMLTNESA-N
MW403.57 g/mol
LogP6.22
Rot. Bonds12

About (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine

(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine (PubChem CID 86278536) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine
PubChem CID86278536
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine
SMILESCCOC(C[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCC
InChIInChI=1S/C27H33NO2/c1-3-29-27(30-4-2)20-26(25-18-12-7-13-19-25)28(21-23-14-8-5-9-15-23)22-24-16-10-6-11-17-24/h5-19,26-27H,3-4,20-22H2,1-2H3/t26-/m0/s1
InChIKeyMEADOXAQAXDZAZ-SANMLTNESA-N
XLogP6.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 12369963
N-[1,3-dioxan-5-yl(phenyl)methyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 12370008
N,N-dimethyl-1-(5-methyl-1,3-dioxan-5-yl)-1-phenylmethanamine;hydrochloride
CID 12370016
N,N,2-Trimethyl-alpha-phenyl-m-dioxane-5-methylamine
CID 12370021
1-(2-ethyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 12370022
N,N-dimethyl-1-phenyl-1-(2-propan-2-yl-1,3-dioxan-5-yl)methanamine;hydrochloride
CID 12370024
N-[1,3-dioxan-5-yl(phenyl)methyl]-N-ethylethanamine;perchloric acid
CID 12369991
1-(2-cyclohexyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 12370026
N,N-dimethyl-1-(2-methyl-1,3-dioxan-5-yl)-1-(4-methylphenyl)methanamine;hydrochloride
CID 12370031
1-(2-cyclopentyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 90672815
(3S,5S)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914315
(3S,5R)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914316

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine?
The IUPAC name of (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine (CID 86278536) is (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine.
What is the SMILES notation for (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine?
The canonical SMILES for (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine is CCOC(C[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)OCC.
What is the InChIKey of (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine?
The InChIKey is MEADOXAQAXDZAZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-29-27(30-4-2)20-26(25-18-12-7-13-19-25)28(21-23-14-8-5-9-15-23)22-24-16-10-6-11-17-24/h5-19,26-27H,3-4,20-22H2,1-2H3/t26-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine?
(1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-3,3-diethoxy-1-phenylpropan-1-amine is sourced from PubChem (CID 86278536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).