4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid

C16H16ClNO2 — CID 81366062

IUPAC4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-11(14-3-2-4-15(17)9-14)18-10-12-5-7-13(8-6-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeySPGYLXMTQQFVMG-LLVKDONJSA-N
MW289.76 g/mol
LogP3.89
Rot. Bonds5

About 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 81366062) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
PubChem CID81366062
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-11(14-3-2-4-15(17)9-14)18-10-12-5-7-13(8-6-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeySPGYLXMTQQFVMG-LLVKDONJSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
(1S)-N-[(4-bromophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 28649443
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 9307726
1-(3-chlorophenyl)-N-[(4-cyclopropylphenyl)methyl]ethanamine
CID 79978825
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
(1R)-1-(3-chlorophenyl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437957
4-[[1-(3-chlorophenyl)ethylamino]methyl]benzenesulfonamide
CID 43093327
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid (CID 81366062) is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid is C[C@@H](NCc1ccc(C(=O)O)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is SPGYLXMTQQFVMG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11(14-3-2-4-15(17)9-14)18-10-12-5-7-13(8-6-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid?
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 81366062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).