2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate

C19H28BrClN2O2 — CID 54032162

IUPAC2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCCl)cc1CNCCCC1CCCCC1
InChIInChI=1S/C19H28BrClN2O2/c20-17-12-15(19(24)25-10-8-21)11-16(18(17)22)13-23-9-4-7-14-5-2-1-3-6-14/h11-12,14,23H,1-10,13,22H2
InChIKeyLGJFZWLNFNDZBI-UHFFFAOYSA-N
MW431.80 g/mol
LogP4.88
Rot. Bonds9

About 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate

2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate (PubChem CID 54032162) has the molecular formula C19H28BrClN2O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate.

Molecular Properties

Compound Name2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
PubChem CID54032162
Molecular FormulaC19H28BrClN2O2
Molecular Weight431.80 g/mol
Exact Mass430.10
IUPAC Name2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCCl)cc1CNCCCC1CCCCC1
InChIInChI=1S/C19H28BrClN2O2/c20-17-12-15(19(24)25-10-8-21)11-16(18(17)22)13-23-9-4-7-14-5-2-1-3-6-14/h11-12,14,23H,1-10,13,22H2
InChIKeyLGJFZWLNFNDZBI-UHFFFAOYSA-N
XLogP4.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 54.88
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

5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516233
2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate
CID 20516389
3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516448
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate
CID 54109281
5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
CID 20515996
6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate?
The IUPAC name of 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate (CID 54032162) is 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate.
What is the SMILES notation for 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate?
The canonical SMILES for 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate is Nc1c(Br)cc(C(=O)OCCCl)cc1CNCCCC1CCCCC1.
What is the InChIKey of 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate?
The InChIKey is LGJFZWLNFNDZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrClN2O2/c20-17-12-15(19(24)25-10-8-21)11-16(18(17)22)13-23-9-4-7-14-5-2-1-3-6-14/h11-12,14,23H,1-10,13,22H2.
What are the key properties of 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate?
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate has a molecular weight of 431.80 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate is sourced from PubChem (CID 54032162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).