methyl 2-[1-(3-bromophenyl)propylamino]benzoate

C17H18BrNO2 — CID 43774543

IUPACmethyl 2-[1-(3-bromophenyl)propylamino]benzoate
SMILESCCC(Nc1ccccc1C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-3-15(12-7-6-8-13(18)11-12)19-16-10-5-4-9-14(16)17(20)21-2/h4-11,15,19H,3H2,1-2H3
InChIKeySNIIACPQWSNGJM-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-[1-(3-bromophenyl)propylamino]benzoate

methyl 2-[1-(3-bromophenyl)propylamino]benzoate (PubChem CID 43774543) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 2-[1-(3-bromophenyl)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromophenyl)propylamino]benzoate
PubChem CID43774543
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 2-[1-(3-bromophenyl)propylamino]benzoate
SMILESCCC(Nc1ccccc1C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-3-15(12-7-6-8-13(18)11-12)19-16-10-5-4-9-14(16)17(20)21-2/h4-11,15,19H,3H2,1-2H3
InChIKeySNIIACPQWSNGJM-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-(3-bromophenyl)propylamino]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

N-[1-(3-bromophenyl)propyl]-2-ethylaniline
CID 43764541
[2-[1-(3-bromophenyl)propylamino]phenyl]methanol
CID 43790534
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
N-[1-(3-bromophenyl)propyl]-2-propan-2-yloxyaniline
CID 43789736
N-[1-(3-bromophenyl)propyl]-2-(trifluoromethyl)aniline
CID 43758454
3-bromo-N-[1-(3-bromophenyl)propyl]-2-methylaniline
CID 107629905
N-[1-(3-bromophenyl)propyl]-2,5-dimethoxyaniline
CID 43760231
methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
CID 1177887
methyl 2-(2-methylpentan-3-ylamino)benzoate
CID 43774537
methyl 2-[[2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetyl]amino]benzoate
CID 9263761
N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
N-[2-[1-(3-bromophenyl)propylamino]ethyl]-2-methylpropanamide
CID 43767682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromophenyl)propylamino]benzoate?
The IUPAC name of methyl 2-[1-(3-bromophenyl)propylamino]benzoate (CID 43774543) is methyl 2-[1-(3-bromophenyl)propylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(3-bromophenyl)propylamino]benzoate?
The canonical SMILES for methyl 2-[1-(3-bromophenyl)propylamino]benzoate is CCC(Nc1ccccc1C(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl 2-[1-(3-bromophenyl)propylamino]benzoate?
The InChIKey is SNIIACPQWSNGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-15(12-7-6-8-13(18)11-12)19-16-10-5-4-9-14(16)17(20)21-2/h4-11,15,19H,3H2,1-2H3.
What are the key properties of methyl 2-[1-(3-bromophenyl)propylamino]benzoate?
methyl 2-[1-(3-bromophenyl)propylamino]benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromophenyl)propylamino]benzoate is sourced from PubChem (CID 43774543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).