1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine

C13H19NO2 — CID 68893526

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
SMILESCC1(C)OCC(C(N)Cc2ccccc2)O1
InChIInChI=1S/C13H19NO2/c1-13(2)15-9-12(16-13)11(14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3
InChIKeyBIYVDDDYGJHKFL-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.71
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine (PubChem CID 68893526) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
PubChem CID68893526
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
SMILESCC1(C)OCC(C(N)Cc2ccccc2)O1
InChIInChI=1S/C13H19NO2/c1-13(2)15-9-12(16-13)11(14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3
InChIKeyBIYVDDDYGJHKFL-UHFFFAOYSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
CID 23382360
(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
CID 12031080
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
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
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(2R)-N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 90138229
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine
CID 123264271
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine (CID 68893526) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine is CC1(C)OCC(C(N)Cc2ccccc2)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine?
The InChIKey is BIYVDDDYGJHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2)15-9-12(16-13)11(14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine has a molecular weight of 221.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine is sourced from PubChem (CID 68893526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).