2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline

C13H19NO3 — CID 59352968

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline
SMILESCOc1ccc(CC2COC(C)(C)O2)c(N)c1
InChIInChI=1S/C13H19NO3/c1-13(2)16-8-11(17-13)6-9-4-5-10(15-3)7-12(9)14/h4-5,7,11H,6,8,14H2,1-3H3
InChIKeyMDGVMZQTAIFCMP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline (PubChem CID 59352968) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline
PubChem CID59352968
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline
SMILESCOc1ccc(CC2COC(C)(C)O2)c(N)c1
InChIInChI=1S/C13H19NO3/c1-13(2)16-8-11(17-13)6-9-4-5-10(15-3)7-12(9)14/h4-5,7,11H,6,8,14H2,1-3H3
InChIKeyMDGVMZQTAIFCMP-UHFFFAOYSA-N
XLogP1.97
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
CID 70475171
4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]pyridine
CID 59727716
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
CID 166246631
2-(2,2-dimethylcyclopropyl)-5-methoxyaniline
CID 121014201
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
3-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyphenyl]prop-1-yn-1-ol
CID 69265540
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-bis(4-methoxy-2,6-dimethylphenyl)phosphane
CID 145039301
5-methoxy-2-(pyrrolidin-3-ylmethyl)aniline
CID 105459503
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridin-2-amine
CID 121350448

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline (CID 59352968) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline is COc1ccc(CC2COC(C)(C)O2)c(N)c1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline?
The InChIKey is MDGVMZQTAIFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2)16-8-11(17-13)6-9-4-5-10(15-3)7-12(9)14/h4-5,7,11H,6,8,14H2,1-3H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline has a molecular weight of 237.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 59352968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).