4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid

C15H14ClNO2 — CID 82541823

IUPAC4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
SMILESCC(N)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H14ClNO2/c1-9(17)12-6-7-14(16)13(8-12)10-2-4-11(5-3-10)15(18)19/h2-9H,17H2,1H3,(H,18,19)
InChIKeyPTNHNBWBEMKSEK-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.72
Rot. Bonds3

About 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid

4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid (PubChem CID 82541823) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
PubChem CID82541823
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
SMILESCC(N)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H14ClNO2/c1-9(17)12-6-7-14(16)13(8-12)10-2-4-11(5-3-10)15(18)19/h2-9H,17H2,1H3,(H,18,19)
InChIKeyPTNHNBWBEMKSEK-UHFFFAOYSA-N
XLogP3.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
1-[3-(4-tert-butylphenyl)-4-chlorophenyl]ethanamine
CID 82541614
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
1-[4-chloro-3-[4-[(dimethylamino)methyl]phenyl]phenyl]ethanamine
CID 82541566
4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
CID 163197790
1-[4-chloro-3-(3,5-difluorophenyl)phenyl]ethanamine
CID 82541962
3-[5-(1-aminoethyl)-2-chlorophenyl]phenol
CID 115046198
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid?
The IUPAC name of 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid (CID 82541823) is 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid.
What is the SMILES notation for 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid?
The canonical SMILES for 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid is CC(N)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid?
The InChIKey is PTNHNBWBEMKSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-9(17)12-6-7-14(16)13(8-12)10-2-4-11(5-3-10)15(18)19/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid?
4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid has a molecular weight of 275.74 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid is sourced from PubChem (CID 82541823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).