4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine

C13H22N2O2 — CID 66268435

IUPAC4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine
SMILESCOC(CC(CN)Nc1ccc(C)cc1)OC
InChIInChI=1S/C13H22N2O2/c1-10-4-6-11(7-5-10)15-12(9-14)8-13(16-2)17-3/h4-7,12-13,15H,8-9,14H2,1-3H3
InChIKeyQOQYVKLYWUSKSV-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.74
Rot. Bonds7

About 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine

4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine (PubChem CID 66268435) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine
PubChem CID66268435
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine
SMILESCOC(CC(CN)Nc1ccc(C)cc1)OC
InChIInChI=1S/C13H22N2O2/c1-10-4-6-11(7-5-10)15-12(9-14)8-13(16-2)17-3/h4-7,12-13,15H,8-9,14H2,1-3H3
InChIKeyQOQYVKLYWUSKSV-UHFFFAOYSA-N
XLogP1.74
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxyethyl)-4-methylaniline
CID 174872064
2-N-(4-methylphenyl)propane-1,2-diamine
CID 12693167
4-amino-N,N-dimethyl-3-(4-methylanilino)butanamide
CID 66432895
3-methyl-2-N-(4-methylphenyl)pentane-1,2-diamine
CID 65377551
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
4,4-dimethoxy-2-N-(2-methylpropyl)butane-1,2-diamine
CID 66270524
1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 65378384
4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
CID 66270333
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866
1-(2-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 65379210
2-(4-fluoroanilino)-4,4-dimethoxybutanamide
CID 66270904

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine (CID 66268435) is 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine is COC(CC(CN)Nc1ccc(C)cc1)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine?
The InChIKey is QOQYVKLYWUSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10-4-6-11(7-5-10)15-12(9-14)8-13(16-2)17-3/h4-7,12-13,15H,8-9,14H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine?
4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-N-(4-methylphenyl)butane-1,2-diamine is sourced from PubChem (CID 66268435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).