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

C24H31BrN2O3 — CID 70531395

IUPAC[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCc3ccc(CO)cc3)cc(Br)c2N)CCCCC1
InChIInChI=1S/C24H31BrN2O3/c1-2-24(10-4-3-5-11-24)27-14-20-12-19(13-21(25)22(20)26)23(29)30-16-18-8-6-17(15-28)7-9-18/h6-9,12-13,27-28H,2-5,10-11,14-16,26H2,1H3
InChIKeyHIHWZURMITVDPS-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.08
Rot. Bonds8

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

[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 70531395) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
PubChem CID70531395
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1(NCc2cc(C(=O)OCc3ccc(CO)cc3)cc(Br)c2N)CCCCC1
InChIInChI=1S/C24H31BrN2O3/c1-2-24(10-4-3-5-11-24)27-14-20-12-19(13-21(25)22(20)26)23(29)30-16-18-8-6-17(15-28)7-9-18/h6-9,12-13,27-28H,2-5,10-11,14-16,26H2,1H3
InChIKeyHIHWZURMITVDPS-UHFFFAOYSA-N
XLogP5.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 70531395) is [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCc3ccc(CO)cc3)cc(Br)c2N)CCCCC1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
The InChIKey is HIHWZURMITVDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-2-24(10-4-3-5-11-24)27-14-20-12-19(13-21(25)22(20)26)23(29)30-16-18-8-6-17(15-28)7-9-18/h6-9,12-13,27-28H,2-5,10-11,14-16,26H2,1H3.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?
[4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 475.43 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 70531395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).