3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid

C18H20BrNO2 — CID 122030356

IUPAC3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-18(2,15-6-8-16(19)9-7-15)12-20-11-13-4-3-5-14(10-13)17(21)22/h3-10,20H,11-12H2,1-2H3,(H,21,22)
InChIKeyWMQKBYUWNMMRDM-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.21
Rot. Bonds6

About 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid

3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid (PubChem CID 122030356) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
PubChem CID122030356
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-18(2,15-6-8-16(19)9-7-15)12-20-11-13-4-3-5-14(10-13)17(21)22/h3-10,20H,11-12H2,1-2H3,(H,21,22)
InChIKeyWMQKBYUWNMMRDM-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid (CID 122030356) is 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid is CC(C)(CNCc1cccc(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The InChIKey is WMQKBYUWNMMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-18(2,15-6-8-16(19)9-7-15)12-20-11-13-4-3-5-14(10-13)17(21)22/h3-10,20H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid?
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid has a molecular weight of 362.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).