5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate

C20H31BrN2O3 — CID 20516148

IUPAC5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCCCO)cc(Br)c2N)CCCC1
InChIInChI=1S/C20H31BrN2O3/c1-2-20(8-4-5-9-20)23-14-16-12-15(13-17(21)18(16)22)19(25)26-11-7-3-6-10-24/h12-13,23-24H,2-11,14,22H2,1H3
InChIKeyCWGVZDQDQVAOSU-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.16
Rot. Bonds10

About 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate

5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate (PubChem CID 20516148) has the molecular formula C20H31BrN2O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Name5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
PubChem CID20516148
Molecular FormulaC20H31BrN2O3
Molecular Weight427.38 g/mol
Exact Mass426.15
IUPAC Name5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCCCO)cc(Br)c2N)CCCC1
InChIInChI=1S/C20H31BrN2O3/c1-2-20(8-4-5-9-20)23-14-16-12-15(13-17(21)18(16)22)19(25)26-11-7-3-6-10-24/h12-13,23-24H,2-11,14,22H2,1H3
InChIKeyCWGVZDQDQVAOSU-UHFFFAOYSA-N
XLogP4.16
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516448
9-chlorononyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516233
[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 70531395
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 70532986
6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516125
5-chloropentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20515993
9-hydroxynonyl 4-amino-3-bromo-5-[cyclohexyl(ethylamino)methyl]benzoate
CID 70534716
[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 70530823
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
2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
CID 20515996

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate?
The IUPAC name of 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate (CID 20516148) is 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate.
What is the SMILES notation for 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate?
The canonical SMILES for 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCCCCO)cc(Br)c2N)CCCC1.
What is the InChIKey of 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate?
The InChIKey is CWGVZDQDQVAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3/c1-2-20(8-4-5-9-20)23-14-16-12-15(13-17(21)18(16)22)19(25)26-11-7-3-6-10-24/h12-13,23-24H,2-11,14,22H2,1H3.
What are the key properties of 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate?
5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate has a molecular weight of 427.38 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate is sourced from PubChem (CID 20516148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).