3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid

C18H17BrClNO2 — CID 122034798

IUPAC3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Br)cc3Cl)CC2)c1
InChIInChI=1S/C18H17BrClNO2/c19-14-4-5-15(16(20)9-14)18(6-7-18)11-21-10-12-2-1-3-13(8-12)17(22)23/h1-5,8-9,21H,6-7,10-11H2,(H,22,23)
InChIKeyAWMDNGONVSRHTF-UHFFFAOYSA-N
MW394.70 g/mol
LogP4.62
Rot. Bonds6

About 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid

3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (PubChem CID 122034798) has the molecular formula C18H17BrClNO2 and a molecular weight of 394.70 g/mol. Its IUPAC name is 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
PubChem CID122034798
Molecular FormulaC18H17BrClNO2
Molecular Weight394.70 g/mol
Exact Mass393.01
IUPAC Name3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Br)cc3Cl)CC2)c1
InChIInChI=1S/C18H17BrClNO2/c19-14-4-5-15(16(20)9-14)18(6-7-18)11-21-10-12-2-1-3-13(8-12)17(22)23/h1-5,8-9,21H,6-7,10-11H2,(H,22,23)
InChIKeyAWMDNGONVSRHTF-UHFFFAOYSA-N
XLogP4.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
4-[[[1-(2,4-dichlorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122032223
1-[1-(4-bromo-2-chlorophenyl)cyclopropyl]-N-methylmethanamine
CID 83744622
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (CID 122034798) is 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3ccc(Br)cc3Cl)CC2)c1.
What is the InChIKey of 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The InChIKey is AWMDNGONVSRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO2/c19-14-4-5-15(16(20)9-14)18(6-7-18)11-21-10-12-2-1-3-13(8-12)17(22)23/h1-5,8-9,21H,6-7,10-11H2,(H,22,23).
What are the key properties of 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid has a molecular weight of 394.70 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).