6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C18H28BrClN2O2 — CID 20516477

IUPAC6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCCl)cc(Br)c1N
InChIInChI=1S/C18H28BrClN2O2/c1-3-22(4-2)13-15-11-14(12-16(19)17(15)21)18(23)24-10-8-6-5-7-9-20/h11-12H,3-10,13,21H2,1-2H3
InChIKeyBTCFKUWAPASLPB-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.83
Rot. Bonds11

About 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516477) has the molecular formula C18H28BrClN2O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516477
Molecular FormulaC18H28BrClN2O2
Molecular Weight419.79 g/mol
Exact Mass418.10
IUPAC Name6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCCl)cc(Br)c1N
InChIInChI=1S/C18H28BrClN2O2/c1-3-22(4-2)13-15-11-14(12-16(19)17(15)21)18(23)24-10-8-6-5-7-9-20/h11-12H,3-10,13,21H2,1-2H3
InChIKeyBTCFKUWAPASLPB-UHFFFAOYSA-N
XLogP4.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.83
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'}

Analyze 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)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

5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059
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 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516477) is 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCCCCl)cc(Br)c1N.
What is the InChIKey of 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is BTCFKUWAPASLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrClN2O2/c1-3-22(4-2)13-15-11-14(12-16(19)17(15)21)18(23)24-10-8-6-5-7-9-20/h11-12H,3-10,13,21H2,1-2H3.
What are the key properties of 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 419.79 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).