4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate

C34H40N2O5 — CID 164972526

IUPAC4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
SMILESCc1cc(C(=O)O)c(C)cc1N.Cc1ccc(CO)cc1.Cc1ccc(COC(=O)c2cc(C)c(N)cc2C)cc1
InChIInChI=1S/C17H19NO2.C9H11NO2.C8H10O/c1-11-4-6-14(7-5-11)10-20-17(19)15-8-13(3)16(18)9-12(15)2;1-5-4-8(10)6(2)3-7(5)9(11)12;1-7-2-4-8(6-9)5-3-7/h4-9H,10,18H2,1-3H3;3-4H,10H2,1-2H3,(H,11,12);2-5,9H,6H2,1H3
InChIKeyDIBVHLRIOFGOOP-UHFFFAOYSA-N
MW556.70 g/mol
LogP6.62
Rot. Bonds5

About 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate

4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate (PubChem CID 164972526) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate.

Molecular Properties

Compound Name4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
PubChem CID164972526
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
SMILESCc1cc(C(=O)O)c(C)cc1N.Cc1ccc(CO)cc1.Cc1ccc(COC(=O)c2cc(C)c(N)cc2C)cc1
InChIInChI=1S/C17H19NO2.C9H11NO2.C8H10O/c1-11-4-6-14(7-5-11)10-20-17(19)15-8-13(3)16(18)9-12(15)2;1-5-4-8(10)6(2)3-7(5)9(11)12;1-7-2-4-8(6-9)5-3-7/h4-9H,10,18H2,1-3H3;3-4H,10H2,1-2H3,(H,11,12);2-5,9H,6H2,1H3
InChIKeyDIBVHLRIOFGOOP-UHFFFAOYSA-N
XLogP6.62
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
benzyl 4-bromo-2-methylbenzoate
CID 22568915
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate
CID 155325246
(4-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321736
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate?
The IUPAC name of 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate (CID 164972526) is 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate.
What is the SMILES notation for 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate?
The canonical SMILES for 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate is Cc1cc(C(=O)O)c(C)cc1N.Cc1ccc(CO)cc1.Cc1ccc(COC(=O)c2cc(C)c(N)cc2C)cc1.
What is the InChIKey of 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate?
The InChIKey is DIBVHLRIOFGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C9H11NO2.C8H10O/c1-11-4-6-14(7-5-11)10-20-17(19)15-8-13(3)16(18)9-12(15)2;1-5-4-8(10)6(2)3-7(5)9(11)12;1-7-2-4-8(6-9)5-3-7/h4-9H,10,18H2,1-3H3;3-4H,10H2,1-2H3,(H,11,12);2-5,9H,6H2,1H3.
What are the key properties of 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate?
4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate has a molecular weight of 556.70 g/mol, XLogP of 6.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate is sourced from PubChem (CID 164972526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).