1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine

C33H34ClNO2 — CID 15347763

IUPAC1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34ClNO2/c1-31(2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35(3)4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3/t29-,30-/m1/s1
InChIKeyWJKYFWVLRKMKAB-LOYHVIPDSA-N
MW512.09 g/mol
LogP7.19
Rot. Bonds7

About 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine

1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine (PubChem CID 15347763) has the molecular formula C33H34ClNO2 and a molecular weight of 512.09 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine.

Molecular Properties

Compound Name1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
PubChem CID15347763
Molecular FormulaC33H34ClNO2
Molecular Weight512.09 g/mol
Exact Mass511.23
IUPAC Name1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34ClNO2/c1-31(2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35(3)4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3/t29-,30-/m1/s1
InChIKeyWJKYFWVLRKMKAB-LOYHVIPDSA-N
XLogP7.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5S)-2,2-dimethyl-5-[methylamino(diphenyl)methyl]-1,3-dioxolan-4-yl]-N-methyl-1,1-diphenylmethanamine
CID 10874665
[(4S,5S)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanamine
CID 11081091
lithium [[(4S,5S)-2,2-dimethyl-5-[methylamino(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethyl]-methylazanide
CID 14963853
[(4R,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
CID 15347764
[(4R,5R)-5-[amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanamine
CID 101711296
[5-[Amino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanamine
CID 85391771
N,N-dibenzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethanamine
CID 3821208
(1S,7S)-4,4-dichloro-9,9-dimethyl-2,2,6,6-tetraphenyl-8,10-dioxa-3,5-diaza-4lambda6-molybdabicyclo[5.3.0]deca-3,4-diene;1,2-dimethoxyethane
CID 11018006
copper(1+);2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiolate
CID 11828050
2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol
CID 11828051
N-[[(4S,5S)-5-[formamido(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]formamide
CID 14963849
[(4R,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 15347757

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The IUPAC name of 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine (CID 15347763) is 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine.
What is the SMILES notation for 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The canonical SMILES for 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine is CN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
The InChIKey is WJKYFWVLRKMKAB-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H34ClNO2/c1-31(2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35(3)4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3/t29-,30-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine?
1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine has a molecular weight of 512.09 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-1,1-diphenylmethanamine is sourced from PubChem (CID 15347763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).