methyl 2-(3,4-diaminoanilino)-4-methylpentanoate

C13H21N3O2 — CID 106750642

IUPACmethyl 2-(3,4-diaminoanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(N)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-8(2)6-12(13(17)18-3)16-9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6,14-15H2,1-3H3
InChIKeyFLZNSMZNHFASHJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-(3,4-diaminoanilino)-4-methylpentanoate

methyl 2-(3,4-diaminoanilino)-4-methylpentanoate (PubChem CID 106750642) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(3,4-diaminoanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-diaminoanilino)-4-methylpentanoate
PubChem CID106750642
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 2-(3,4-diaminoanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(N)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-8(2)6-12(13(17)18-3)16-9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6,14-15H2,1-3H3
InChIKeyFLZNSMZNHFASHJ-UHFFFAOYSA-N
XLogP1.85
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
methyl 2-(3-amino-5-methoxyanilino)-4-methylpentanoate
CID 80740245
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
CID 62006597
4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
CID 106750847
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-diaminoanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(3,4-diaminoanilino)-4-methylpentanoate (CID 106750642) is methyl 2-(3,4-diaminoanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3,4-diaminoanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3,4-diaminoanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc(N)c(N)c1.
What is the InChIKey of methyl 2-(3,4-diaminoanilino)-4-methylpentanoate?
The InChIKey is FLZNSMZNHFASHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)6-12(13(17)18-3)16-9-4-5-10(14)11(15)7-9/h4-5,7-8,12,16H,6,14-15H2,1-3H3.
What are the key properties of methyl 2-(3,4-diaminoanilino)-4-methylpentanoate?
methyl 2-(3,4-diaminoanilino)-4-methylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-diaminoanilino)-4-methylpentanoate is sourced from PubChem (CID 106750642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).