3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine

C27H29Cl2NO3 — CID 123264271

IUPAC3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine
SMILESCC1(C)OCC(C(OCc2ccccc2)C(N)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1
InChIInChI=1S/C27H29Cl2NO3/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26H,12,16-17,30H2,1-2H3
InChIKeyIENFSSCWUXLEFK-UHFFFAOYSA-N
MW486.44 g/mol
LogP6.27
Rot. Bonds8

About 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine

3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine (PubChem CID 123264271) has the molecular formula C27H29Cl2NO3 and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine
PubChem CID123264271
Molecular FormulaC27H29Cl2NO3
Molecular Weight486.44 g/mol
Exact Mass485.15
IUPAC Name3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine
SMILESCC1(C)OCC(C(OCc2ccccc2)C(N)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1
InChIInChI=1S/C27H29Cl2NO3/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26H,12,16-17,30H2,1-2H3
InChIKeyIENFSSCWUXLEFK-UHFFFAOYSA-N
XLogP6.27
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine with MolForge

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Related Compounds

3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol
CID 123536933
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 132577378

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine (CID 123264271) is 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine is CC1(C)OCC(C(OCc2ccccc2)C(N)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine?
The InChIKey is IENFSSCWUXLEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2NO3/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26H,12,16-17,30H2,1-2H3.
What are the key properties of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine?
3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine has a molecular weight of 486.44 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine is sourced from PubChem (CID 123264271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).