3-(4-aminophenyl)-2-(chloroamino)propanoic acid

C9H11ClN2O2 — CID 174772301

IUPAC3-(4-aminophenyl)-2-(chloroamino)propanoic acid
SMILESNc1ccc(CC(NCl)C(=O)O)cc1
InChIInChI=1S/C9H11ClN2O2/c10-12-8(9(13)14)5-6-1-3-7(11)4-2-6/h1-4,8,12H,5,11H2,(H,13,14)
InChIKeyAYPFWBKPEXQRPN-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.01
Rot. Bonds4

About 3-(4-aminophenyl)-2-(chloroamino)propanoic acid

3-(4-aminophenyl)-2-(chloroamino)propanoic acid (PubChem CID 174772301) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-(chloroamino)propanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-(chloroamino)propanoic acid
PubChem CID174772301
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-(4-aminophenyl)-2-(chloroamino)propanoic acid
SMILESNc1ccc(CC(NCl)C(=O)O)cc1
InChIInChI=1S/C9H11ClN2O2/c10-12-8(9(13)14)5-6-1-3-7(11)4-2-6/h1-4,8,12H,5,11H2,(H,13,14)
InChIKeyAYPFWBKPEXQRPN-UHFFFAOYSA-N
XLogP1.01
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid
CID 91566398
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
2-[1-(4-aminophenyl)propan-2-ylamino]pentanoic acid
CID 82257201
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid
CID 118910160
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 142012676
(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid
CID 90760905
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-(chloroamino)propanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-(chloroamino)propanoic acid (CID 174772301) is 3-(4-aminophenyl)-2-(chloroamino)propanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-(chloroamino)propanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-(chloroamino)propanoic acid is Nc1ccc(CC(NCl)C(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-(chloroamino)propanoic acid?
The InChIKey is AYPFWBKPEXQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-12-8(9(13)14)5-6-1-3-7(11)4-2-6/h1-4,8,12H,5,11H2,(H,13,14).
What are the key properties of 3-(4-aminophenyl)-2-(chloroamino)propanoic acid?
3-(4-aminophenyl)-2-(chloroamino)propanoic acid has a molecular weight of 214.65 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-(chloroamino)propanoic acid is sourced from PubChem (CID 174772301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).