methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate

C17H18BrNO2 — CID 81356687

IUPACmethyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(14-7-9-16(18)10-8-14)19-11-13-3-5-15(6-4-13)17(20)21-2/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1
InChIKeyKSQTXAGYWJDQRM-LBPRGKRZSA-N
MW348.24 g/mol
LogP4.09
Rot. Bonds5

About methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate

methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate (PubChem CID 81356687) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
PubChem CID81356687
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-12(14-7-9-16(18)10-8-14)19-11-13-3-5-15(6-4-13)17(20)21-2/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1
InChIKeyKSQTXAGYWJDQRM-LBPRGKRZSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 114987217
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate (CID 81356687) is methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN[C@@H](C)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate?
The InChIKey is KSQTXAGYWJDQRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(14-7-9-16(18)10-8-14)19-11-13-3-5-15(6-4-13)17(20)21-2/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate?
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 81356687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).