1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate

C22H31ClN2O2 — CID 145208371

IUPAC1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(C)c(CCl)c1.CNc1cccc(C)c1N
InChIInChI=1S/C14H19ClO2.C8H12N2/c1-4-17-14(16)11(3)7-12-6-5-10(2)13(8-12)9-15;1-6-4-3-5-7(10-2)8(6)9/h5-6,8,11H,4,7,9H2,1-3H3;3-5,10H,9H2,1-2H3
InChIKeyNPWSASHRCRQNBT-UHFFFAOYSA-N
MW390.96 g/mol
LogP5.09
Rot. Bonds6

About 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate

1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate (PubChem CID 145208371) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Name1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate
PubChem CID145208371
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(C)c(CCl)c1.CNc1cccc(C)c1N
InChIInChI=1S/C14H19ClO2.C8H12N2/c1-4-17-14(16)11(3)7-12-6-5-10(2)13(8-12)9-15;1-6-4-3-5-7(10-2)8(6)9/h5-6,8,11H,4,7,9H2,1-3H3;3-5,10H,9H2,1-2H3
InChIKeyNPWSASHRCRQNBT-UHFFFAOYSA-N
XLogP5.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
2-[2-(2-amino-3-methylanilino)ethoxy]acetamide
CID 106234418
ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
CID 68550873
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398

Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate?
The IUPAC name of 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate (CID 145208371) is 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate?
The canonical SMILES for 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1ccc(C)c(CCl)c1.CNc1cccc(C)c1N.
What is the InChIKey of 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate?
The InChIKey is NPWSASHRCRQNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2.C8H12N2/c1-4-17-14(16)11(3)7-12-6-5-10(2)13(8-12)9-15;1-6-4-3-5-7(10-2)8(6)9/h5-6,8,11H,4,7,9H2,1-3H3;3-5,10H,9H2,1-2H3.
What are the key properties of 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate?
1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate has a molecular weight of 390.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 145208371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).