4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate

C19H25N3O4 — CID 163530490

IUPAC4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(NC(=O)OC)ccc1C.Cc1ccc(N)cc1N
InChIInChI=1S/C12H15NO4.C7H10N2/c1-8-4-5-10(13-12(15)17-3)6-9(8)7-11(14)16-2;1-5-2-3-6(8)4-7(5)9/h4-6H,7H2,1-3H3,(H,13,15);2-4H,8-9H2,1H3
InChIKeyDSOATLKMOLAWFC-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.05
Rot. Bonds3

About 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate

4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate (PubChem CID 163530490) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate.

Molecular Properties

Compound Name4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate
PubChem CID163530490
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(NC(=O)OC)ccc1C.Cc1ccc(N)cc1N
InChIInChI=1S/C12H15NO4.C7H10N2/c1-8-4-5-10(13-12(15)17-3)6-9(8)7-11(14)16-2;1-5-2-3-6(8)4-7(5)9/h4-6H,7H2,1-3H3,(H,13,15);2-4H,8-9H2,1H3
InChIKeyDSOATLKMOLAWFC-UHFFFAOYSA-N
XLogP3.05
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
CID 162110365
methyl 2-(5-hydrazinyl-2-methylphenyl)acetate
CID 130777805
2-[2-[2-[5-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-2-methylphenyl]acetyl]oxyethoxy]ethyl 2-(2,5-dimethylphenyl)acetate;2-(2-hydroxyethoxy)ethyl N-(3-amino-4-methylphenyl)carbamate;2-(2-hydroxyethoxy)ethyl 2-[5-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-2-methylphenyl]acetate
CID 167635095
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
methyl 2-(5-methoxy-2-methylphenyl)acetate
CID 170997183
4-methylbenzene-1,3-diamine
CID 159171817
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
2-amino-N-(3-amino-4-methylphenyl)acetamide
CID 146654157
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate?
The IUPAC name of 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate (CID 163530490) is 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate.
What is the SMILES notation for 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate?
The canonical SMILES for 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate is COC(=O)Cc1cc(NC(=O)OC)ccc1C.Cc1ccc(N)cc1N.
What is the InChIKey of 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate?
The InChIKey is DSOATLKMOLAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C7H10N2/c1-8-4-5-10(13-12(15)17-3)6-9(8)7-11(14)16-2;1-5-2-3-6(8)4-7(5)9/h4-6H,7H2,1-3H3,(H,13,15);2-4H,8-9H2,1H3.
What are the key properties of 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate?
4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate has a molecular weight of 359.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate is sourced from PubChem (CID 163530490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).