3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid

C20H16ClNO2 — CID 68551105

IUPAC3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
SMILESNCc1ccc(-c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)cc1
InChIInChI=1S/C20H16ClNO2/c21-19-10-9-17(20(23)24)11-18(19)16-7-5-15(6-8-16)14-3-1-13(12-22)2-4-14/h1-11H,12,22H2,(H,23,24)
InChIKeyUTCWOFDUKWXEGS-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.83
Rot. Bonds4

About 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid

3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid (PubChem CID 68551105) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
PubChem CID68551105
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
SMILESNCc1ccc(-c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)cc1
InChIInChI=1S/C20H16ClNO2/c21-19-10-9-17(20(23)24)11-18(19)16-7-5-15(6-8-16)14-3-1-13(12-22)2-4-14/h1-11H,12,22H2,(H,23,24)
InChIKeyUTCWOFDUKWXEGS-UHFFFAOYSA-N
XLogP4.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
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4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
CID 107990138
(4-chloro-3-phenylphenyl)methanamine
CID 39231703
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-chloro-3-pyrimidin-5-ylbenzoic acid
CID 107989666
[3-(4-tert-butylphenyl)-4-chlorophenyl]methanamine
CID 39233059
[4-chloro-3-(4-fluorophenyl)phenyl]methanamine
CID 39231998

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid (CID 68551105) is 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid is NCc1ccc(-c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid?
The InChIKey is UTCWOFDUKWXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c21-19-10-9-17(20(23)24)11-18(19)16-7-5-15(6-8-16)14-3-1-13(12-22)2-4-14/h1-11H,12,22H2,(H,23,24).
What are the key properties of 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid?
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid has a molecular weight of 337.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 68551105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).