tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride

C13H22Cl2N2O2 — CID 69204508

IUPACtert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
SMILESCC(Nc1ccc(N)cc1)C(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-9(12(16)17-13(2,3)4)15-11-7-5-10(14)6-8-11;;/h5-9,15H,14H2,1-4H3;2*1H
InChIKeyPAPPZXAYPYLMFG-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride

tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride (PubChem CID 69204508) has the molecular formula C13H22Cl2N2O2 and a molecular weight of 309.24 g/mol. Its IUPAC name is tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
PubChem CID69204508
Molecular FormulaC13H22Cl2N2O2
Molecular Weight309.24 g/mol
Exact Mass308.11
IUPAC Nametert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
SMILESCC(Nc1ccc(N)cc1)C(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-9(12(16)17-13(2,3)4)15-11-7-5-10(14)6-8-11;;/h5-9,15H,14H2,1-4H3;2*1H
InChIKeyPAPPZXAYPYLMFG-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
tert-butyl 2-(3,4-difluoroanilino)propanoate
CID 64686526
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
N-(4-aminophenyl)-2,3,3-trimethylbutanamide
CID 89148503
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211
2-[2-[(2S)-2-(4-aminoanilino)propanoyl]oxyethyl-(carboxymethyl)amino]acetic acid
CID 57092789
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride?
The IUPAC name of tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride (CID 69204508) is tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride.
What is the SMILES notation for tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride?
The canonical SMILES for tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride is CC(Nc1ccc(N)cc1)C(=O)OC(C)(C)C.Cl.Cl.
What is the InChIKey of tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride?
The InChIKey is PAPPZXAYPYLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.2ClH/c1-9(12(16)17-13(2,3)4)15-11-7-5-10(14)6-8-11;;/h5-9,15H,14H2,1-4H3;2*1H.
What are the key properties of tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride?
tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride is sourced from PubChem (CID 69204508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).