3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid

C19H22ClNO2 — CID 122031915

IUPAC3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO2/c1-19(2,11-14-5-4-8-17(20)10-14)13-21-12-15-6-3-7-16(9-15)18(22)23/h3-10,21H,11-13H2,1-2H3,(H,22,23)
InChIKeyXHCJSKMWCFONTA-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.40
Rot. Bonds7

About 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid

3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid (PubChem CID 122031915) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
PubChem CID122031915
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO2/c1-19(2,11-14-5-4-8-17(20)10-14)13-21-12-15-6-3-7-16(9-15)18(22)23/h3-10,21H,11-13H2,1-2H3,(H,22,23)
InChIKeyXHCJSKMWCFONTA-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]acetamide
CID 119339868
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
N-[(3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941490
N-[(3-chlorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656052
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid (CID 122031915) is 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid is CC(C)(CNCc1cccc(C(=O)O)c1)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid?
The InChIKey is XHCJSKMWCFONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-19(2,11-14-5-4-8-17(20)10-14)13-21-12-15-6-3-7-16(9-15)18(22)23/h3-10,21H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid?
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid has a molecular weight of 331.84 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).