1-phenylethyl 3-amino-4-chlorobenzoate

C15H14ClNO2 — CID 60716535

IUPAC1-phenylethyl 3-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIInChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)19-15(18)12-7-8-13(16)14(17)9-12/h2-10H,17H2,1H3
InChIKeyWQENBYYBJLZKSL-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.84
Rot. Bonds3

About 1-phenylethyl 3-amino-4-chlorobenzoate

1-phenylethyl 3-amino-4-chlorobenzoate (PubChem CID 60716535) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-phenylethyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-amino-4-chlorobenzoate
PubChem CID60716535
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name1-phenylethyl 3-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIInChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)19-15(18)12-7-8-13(16)14(17)9-12/h2-10H,17H2,1H3
InChIKeyWQENBYYBJLZKSL-UHFFFAOYSA-N
XLogP3.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
1-phenylethyl benzoate
CID 174857426
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
2-chloro-5-(1-phenylethoxy)aniline
CID 58022217
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-amino-4-chlorobenzoate?
The IUPAC name of 1-phenylethyl 3-amino-4-chlorobenzoate (CID 60716535) is 1-phenylethyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 1-phenylethyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 1-phenylethyl 3-amino-4-chlorobenzoate is CC(OC(=O)c1ccc(Cl)c(N)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-amino-4-chlorobenzoate?
The InChIKey is WQENBYYBJLZKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)19-15(18)12-7-8-13(16)14(17)9-12/h2-10H,17H2,1H3.
What are the key properties of 1-phenylethyl 3-amino-4-chlorobenzoate?
1-phenylethyl 3-amino-4-chlorobenzoate has a molecular weight of 275.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 60716535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).