4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine

C13H20N2O3 — CID 104758953

IUPAC4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(NCC2(OC)CCOC2)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-16-10-3-4-12(11(14)7-10)15-8-13(17-2)5-6-18-9-13/h3-4,7,15H,5-6,8-9,14H2,1-2H3
InChIKeyDEKPWQVNZZWUEF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.49
Rot. Bonds5

About 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine

4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine (PubChem CID 104758953) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
PubChem CID104758953
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(NCC2(OC)CCOC2)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-16-10-3-4-12(11(14)7-10)15-8-13(17-2)5-6-18-9-13/h3-4,7,15H,5-6,8-9,14H2,1-2H3
InChIKeyDEKPWQVNZZWUEF-UHFFFAOYSA-N
XLogP1.49
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 104759017
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
2-ethoxy-4-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,4-diamine
CID 104759004
ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
CID 104765070
2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 104762729
N-[(3-methoxyoxolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 104762720
6-hydrazinyl-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-2,4-diamine
CID 104767560
3-amino-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]benzamide
CID 104758337
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
2-[(3-methoxyoxolan-3-yl)methylamino]-1-(3-methoxyphenyl)ethanol
CID 104760779
N-[(3-methoxyoxolan-3-yl)methyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 104759729

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine (CID 104758953) is 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine is COc1ccc(NCC2(OC)CCOC2)c(N)c1.
What is the InChIKey of 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is DEKPWQVNZZWUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-10-3-4-12(11(14)7-10)15-8-13(17-2)5-6-18-9-13/h3-4,7,15H,5-6,8-9,14H2,1-2H3.
What are the key properties of 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine?
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 252.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 104758953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).