3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

C19H29BrN2O3 — CID 20516448

IUPAC3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCO)cc(Br)c2N)CCCCC1
InChIInChI=1S/C19H29BrN2O3/c1-2-19(7-4-3-5-8-19)22-13-15-11-14(12-16(20)17(15)21)18(24)25-10-6-9-23/h11-12,22-23H,2-10,13,21H2,1H3
InChIKeyKQMOELWOCHAWJF-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.77
Rot. Bonds8

About 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 20516448) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
PubChem CID20516448
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Name3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCCCO)cc(Br)c2N)CCCCC1
InChIInChI=1S/C19H29BrN2O3/c1-2-19(7-4-3-5-8-19)22-13-15-11-14(12-16(20)17(15)21)18(24)25-10-6-9-23/h11-12,22-23H,2-10,13,21H2,1H3
InChIKeyKQMOELWOCHAWJF-UHFFFAOYSA-N
XLogP3.77
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 20516448) is 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCCO)cc(Br)c2N)CCCCC1.
What is the InChIKey of 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The InChIKey is KQMOELWOCHAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-2-19(7-4-3-5-8-19)22-13-15-11-14(12-16(20)17(15)21)18(24)25-10-6-9-23/h11-12,22-23H,2-10,13,21H2,1H3.
What are the key properties of 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 413.36 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 20516448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).