[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride

C14H21ClN2O3 — CID 66521928

IUPAC[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Nc1ccc(N)cc1OC(=O)C(C)C.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-8(2)13(17)16-11-6-5-10(15)7-12(11)19-14(18)9(3)4;/h5-9H,15H2,1-4H3,(H,16,17);1H
InChIKeyLYAGDQPLVUPXPO-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.85
Rot. Bonds4

About [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride

[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride (PubChem CID 66521928) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride
PubChem CID66521928
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)Nc1ccc(N)cc1OC(=O)C(C)C.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-8(2)13(17)16-11-6-5-10(15)7-12(11)19-14(18)9(3)4;/h5-9H,15H2,1-4H3,(H,16,17);1H
InChIKeyLYAGDQPLVUPXPO-UHFFFAOYSA-N
XLogP2.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
N-(5-amino-2-methoxyphenyl)-2-methylpropanamide
CID 16772178
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
N-(4-amino-2-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 54852607
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
CID 59438297
N-(4-amino-2-methoxyphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)propanamide
CID 79177188
N-(4-amino-2-methoxyphenyl)-2-[cyclopropyl(methyl)amino]propanamide
CID 43264583
N-(4-amino-2-methoxyphenyl)-2-[methyl(2-methylpropyl)amino]propanamide
CID 43271750
N-(4-amino-2-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 43104129
N-(4-amino-2-methoxyphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66275206
N-(2-amino-4-hydroxyphenyl)-2-methylpropanamide
CID 107697096
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride?
The IUPAC name of [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride (CID 66521928) is [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride is CC(C)C(=O)Nc1ccc(N)cc1OC(=O)C(C)C.Cl.
What is the InChIKey of [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride?
The InChIKey is LYAGDQPLVUPXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-8(2)13(17)16-11-6-5-10(15)7-12(11)19-14(18)9(3)4;/h5-9H,15H2,1-4H3,(H,16,17);1H.
What are the key properties of [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride?
[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 66521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).