4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid

C16H15Cl2NO2 — CID 82139713

IUPAC4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid
SMILESNCC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-14-6-5-12(8-15(14)18)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-6,8,13H,7,9,19H2,(H,20,21)
InChIKeyCBBNMDWXYOAPSZ-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.98
Rot. Bonds5

About 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid

4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid (PubChem CID 82139713) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid
PubChem CID82139713
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid
SMILESNCC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-14-6-5-12(8-15(14)18)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-6,8,13H,7,9,19H2,(H,20,21)
InChIKeyCBBNMDWXYOAPSZ-UHFFFAOYSA-N
XLogP3.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
CID 82139721
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
CID 112538861
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
4-amino-3-(3,4-dichlorophenyl)-N,N-diethylbutanamide
CID 82139155
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
CID 66724976
3-[1-amino-3-(3,4-dichlorophenyl)propan-2-yl]-N,N-dimethylaniline
CID 82140058
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid
CID 155706395
4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 82138977
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid?
The IUPAC name of 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid (CID 82139713) is 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid?
The canonical SMILES for 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid is NCC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid?
The InChIKey is CBBNMDWXYOAPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-14-6-5-12(8-15(14)18)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-6,8,13H,7,9,19H2,(H,20,21).
What are the key properties of 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid?
4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid has a molecular weight of 324.21 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid is sourced from PubChem (CID 82139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).