4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

C18H21BrClNO4 — CID 17295691

IUPAC4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1c(Br)cc(CNCc2ccc(C(=O)O)cc2)cc1OC.Cl
InChIInChI=1S/C18H20BrNO4.ClH/c1-3-24-17-15(19)8-13(9-16(17)23-2)11-20-10-12-4-6-14(7-5-12)18(21)22;/h4-9,20H,3,10-11H2,1-2H3,(H,21,22);1H
InChIKeySGSCHXXJWSHHRJ-UHFFFAOYSA-N
MW430.73 g/mol
LogP4.27
Rot. Bonds8

About 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17295691) has the molecular formula C18H21BrClNO4 and a molecular weight of 430.73 g/mol. Its IUPAC name is 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17295691
Molecular FormulaC18H21BrClNO4
Molecular Weight430.73 g/mol
Exact Mass429.03
IUPAC Name4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1c(Br)cc(CNCc2ccc(C(=O)O)cc2)cc1OC.Cl
InChIInChI=1S/C18H20BrNO4.ClH/c1-3-24-17-15(19)8-13(9-16(17)23-2)11-20-10-12-4-6-14(7-5-12)18(21)22;/h4-9,20H,3,10-11H2,1-2H3,(H,21,22);1H
InChIKeySGSCHXXJWSHHRJ-UHFFFAOYSA-N
XLogP4.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 60615929
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
CID 1017338
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208159

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 17295691) is 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is CCOc1c(Br)cc(CNCc2ccc(C(=O)O)cc2)cc1OC.Cl.
What is the InChIKey of 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is SGSCHXXJWSHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4.ClH/c1-3-24-17-15(19)8-13(9-16(17)23-2)11-20-10-12-4-6-14(7-5-12)18(21)22;/h4-9,20H,3,10-11H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).