5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C17H26BrClN2O2 — CID 20516059

IUPAC5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCl)cc(Br)c1N
InChIInChI=1S/C17H26BrClN2O2/c1-3-21(4-2)12-14-10-13(11-15(18)16(14)20)17(22)23-9-7-5-6-8-19/h10-11H,3-9,12,20H2,1-2H3
InChIKeyXMYFHIKXACCVSK-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.44
Rot. Bonds10

About 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516059) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516059
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Name5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCl)cc(Br)c1N
InChIInChI=1S/C17H26BrClN2O2/c1-3-21(4-2)12-14-10-13(11-15(18)16(14)20)17(22)23-9-7-5-6-8-19/h10-11H,3-9,12,20H2,1-2H3
InChIKeyXMYFHIKXACCVSK-UHFFFAOYSA-N
XLogP4.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477
5-chloropentyl 4-amino-3-bromo-5-[[methyl(propyl)amino]methyl]benzoate
CID 54226134
6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516065
4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516037
9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516233
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
CID 20516395
5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516020
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
1-(4-amino-3-bromo-5-ethylphenyl)-2-(diethylamino)ethanone
CID 163457005
5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 20516148
4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550166

Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516059) is 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCCCl)cc(Br)c1N.
What is the InChIKey of 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is XMYFHIKXACCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2O2/c1-3-21(4-2)12-14-10-13(11-15(18)16(14)20)17(22)23-9-7-5-6-8-19/h10-11H,3-9,12,20H2,1-2H3.
What are the key properties of 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 405.76 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).