2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate

C18H21BrN2O3 — CID 20516389

IUPAC2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCO)cc1CNCCc1ccccc1
InChIInChI=1S/C18H21BrN2O3/c19-16-11-14(18(23)24-9-8-22)10-15(17(16)20)12-21-7-6-13-4-2-1-3-5-13/h1-5,10-11,21-22H,6-9,12,20H2
InChIKeyKAMJJAHODRRIDT-UHFFFAOYSA-N
MW393.28 g/mol
LogP2.51
Rot. Bonds8

About 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate

2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate (PubChem CID 20516389) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate
PubChem CID20516389
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate
SMILESNc1c(Br)cc(C(=O)OCCO)cc1CNCCc1ccccc1
InChIInChI=1S/C18H21BrN2O3/c19-16-11-14(18(23)24-9-8-22)10-15(17(16)20)12-21-7-6-13-4-2-1-3-5-13/h1-5,10-11,21-22H,6-9,12,20H2
InChIKeyKAMJJAHODRRIDT-UHFFFAOYSA-N
XLogP2.51
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.51
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

2-(2-phenylethylamino)ethyl benzoate
CID 82532113
2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
CID 20515996
2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
CID 70529978
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
CID 54032162
2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
CID 20516417
4-(2-phenylethylamino)butyl benzoate
CID 70832782
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
5-hydroxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 20516148
3-(benzylamino)propyl benzoate
CID 67562495
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
CID 66604184
N-[(2-bromo-5-chlorophenyl)methyl]-2-phenylethanamine
CID 66161236

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate?
The IUPAC name of 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate (CID 20516389) is 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate?
The canonical SMILES for 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate is Nc1c(Br)cc(C(=O)OCCO)cc1CNCCc1ccccc1.
What is the InChIKey of 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate?
The InChIKey is KAMJJAHODRRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c19-16-11-14(18(23)24-9-8-22)10-15(17(16)20)12-21-7-6-13-4-2-1-3-5-13/h1-5,10-11,21-22H,6-9,12,20H2.
What are the key properties of 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate?
2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate has a molecular weight of 393.28 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-amino-3-bromo-5-[(2-phenylethylamino)methyl]benzoate is sourced from PubChem (CID 20516389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).