2-(3,4-diamino-5-methylphenyl)hexanedioic acid

C13H18N2O4 — CID 70356732

IUPAC2-(3,4-diamino-5-methylphenyl)hexanedioic acid
SMILESCc1cc(C(CCCC(=O)O)C(=O)O)cc(N)c1N
InChIInChI=1S/C13H18N2O4/c1-7-5-8(6-10(14)12(7)15)9(13(18)19)3-2-4-11(16)17/h5-6,9H,2-4,14-15H2,1H3,(H,16,17)(H,18,19)
InChIKeyCTYQGNFWRFJMQM-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.58
Rot. Bonds6

About 2-(3,4-diamino-5-methylphenyl)hexanedioic acid

2-(3,4-diamino-5-methylphenyl)hexanedioic acid (PubChem CID 70356732) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(3,4-diamino-5-methylphenyl)hexanedioic acid.

Molecular Properties

Compound Name2-(3,4-diamino-5-methylphenyl)hexanedioic acid
PubChem CID70356732
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(3,4-diamino-5-methylphenyl)hexanedioic acid
SMILESCc1cc(C(CCCC(=O)O)C(=O)O)cc(N)c1N
InChIInChI=1S/C13H18N2O4/c1-7-5-8(6-10(14)12(7)15)9(13(18)19)3-2-4-11(16)17/h5-6,9H,2-4,14-15H2,1H3,(H,16,17)(H,18,19)
InChIKeyCTYQGNFWRFJMQM-UHFFFAOYSA-N
XLogP1.58
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
2-(2-methylphenyl)hexanedioic acid
CID 135381848
2-phenyloctadecanedioic acid
CID 23016344
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665
2-amino-2-(4-amino-3,5-dimethylphenyl)acetic acid
CID 55297559
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
5-[(4-amino-3-methylbenzoyl)amino]hexanoic acid
CID 82846742
5-amino-5-(2-methyl-5-propan-2-ylphenyl)pentanoic acid
CID 116937856
5-butan-2-yl-3-methylbenzene-1,2-diamine
CID 163588283
2-(2,3-dimethylphenyl)dodecanedioic acid
CID 67454314
2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid
CID 152504708
2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid
CID 175474501

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-5-methylphenyl)hexanedioic acid?
The IUPAC name of 2-(3,4-diamino-5-methylphenyl)hexanedioic acid (CID 70356732) is 2-(3,4-diamino-5-methylphenyl)hexanedioic acid.
What is the SMILES notation for 2-(3,4-diamino-5-methylphenyl)hexanedioic acid?
The canonical SMILES for 2-(3,4-diamino-5-methylphenyl)hexanedioic acid is Cc1cc(C(CCCC(=O)O)C(=O)O)cc(N)c1N.
What is the InChIKey of 2-(3,4-diamino-5-methylphenyl)hexanedioic acid?
The InChIKey is CTYQGNFWRFJMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-5-8(6-10(14)12(7)15)9(13(18)19)3-2-4-11(16)17/h5-6,9H,2-4,14-15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3,4-diamino-5-methylphenyl)hexanedioic acid?
2-(3,4-diamino-5-methylphenyl)hexanedioic acid has a molecular weight of 266.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diamino-5-methylphenyl)hexanedioic acid is sourced from PubChem (CID 70356732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).