5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate

C19H28BrClN2O2 — CID 20515993

IUPAC5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCCCCCl)cc1CNC1CCCCC1
InChIInChI=1S/C19H28BrClN2O2/c20-17-12-14(19(24)25-10-6-2-5-9-21)11-15(18(17)22)13-23-16-7-3-1-4-8-16/h11-12,16,23H,1-10,13,22H2
InChIKeyMSXLKOHGEVBJJD-UHFFFAOYSA-N
MW431.80 g/mol
LogP5.02
Rot. Bonds9

About 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate

5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate (PubChem CID 20515993) has the molecular formula C19H28BrClN2O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate.

Molecular Properties

Compound Name5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
PubChem CID20515993
Molecular FormulaC19H28BrClN2O2
Molecular Weight431.80 g/mol
Exact Mass430.10
IUPAC Name5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCCCCCl)cc1CNC1CCCCC1
InChIInChI=1S/C19H28BrClN2O2/c20-17-12-14(19(24)25-10-6-2-5-9-21)11-15(18(17)22)13-23-16-7-3-1-4-8-16/h11-12,16,23H,1-10,13,22H2
InChIKeyMSXLKOHGEVBJJD-UHFFFAOYSA-N
XLogP5.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.80
LogP ≤ 55.02
H-Bond Donors ≤ 52
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

9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516233
5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
CID 54032162
6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477
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
5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 20516148
9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
CID 70534716
3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516448
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
CID 20516504
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177

Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The IUPAC name of 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate (CID 20515993) is 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate.
What is the SMILES notation for 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The canonical SMILES for 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate is Nc1c(Br)cc(C(=O)OCCCCCCl)cc1CNC1CCCCC1.
What is the InChIKey of 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The InChIKey is MSXLKOHGEVBJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrClN2O2/c20-17-12-14(19(24)25-10-6-2-5-9-21)11-15(18(17)22)13-23-16-7-3-1-4-8-16/h11-12,16,23H,1-10,13,22H2.
What are the key properties of 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate has a molecular weight of 431.80 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate is sourced from PubChem (CID 20515993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).