4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride

C16H18ClNO2 — CID 6459710

IUPAC4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCc1ccccc1CNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19;/h2-9,17H,10-11H2,1H3,(H,18,19);1H
InChIKeyHMMBHDNXWAUXRN-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.40
Rot. Bonds5

About 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 6459710) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID6459710
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCc1ccccc1CNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19;/h2-9,17H,10-11H2,1H3,(H,18,19);1H
InChIKeyHMMBHDNXWAUXRN-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
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CID 39247073
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
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CID 4724057
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[[2-(tert-butylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030739
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 8898296
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
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CID 122031346

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 6459710) is 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride is Cc1ccccc1CNCc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is HMMBHDNXWAUXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19;/h2-9,17H,10-11H2,1H3,(H,18,19);1H.
What are the key properties of 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 6459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).