(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate

C16H15Cl2NO2 — CID 80695067

IUPAC(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-13-5-6-15(18)12(9-13)10-21-16(20)7-4-11-2-1-3-14(19)8-11/h1-3,5-6,8-9H,4,7,10,19H2
InChIKeyBGUZIEXOUMQHEY-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.25
Rot. Bonds5

About (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate

(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate (PubChem CID 80695067) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate
PubChem CID80695067
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-13-5-6-15(18)12(9-13)10-21-16(20)7-4-11-2-1-3-14(19)8-11/h1-3,5-6,8-9H,4,7,10,19H2
InChIKeyBGUZIEXOUMQHEY-UHFFFAOYSA-N
XLogP4.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.25
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

(2-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80700899
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
(2,4-dichlorophenyl)methyl 2-(3-aminophenoxy)acetate
CID 61321528
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116603445

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate?
The IUPAC name of (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate (CID 80695067) is (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate is Nc1cccc(CCC(=O)OCc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate?
The InChIKey is BGUZIEXOUMQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-13-5-6-15(18)12(9-13)10-21-16(20)7-4-11-2-1-3-14(19)8-11/h1-3,5-6,8-9H,4,7,10,19H2.
What are the key properties of (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate?
(2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate has a molecular weight of 324.21 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)methyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80695067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).