N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide

C12H15BrClNO2 — CID 106503099

IUPACN-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-8(2)15(6-5-13)12(17)10-7-9(16)3-4-11(10)14/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyBQDLSKLZEZIACL-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.29
Rot. Bonds4

About N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide

N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide (PubChem CID 106503099) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
PubChem CID106503099
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC NameN-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-8(2)15(6-5-13)12(17)10-7-9(16)3-4-11(10)14/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyBQDLSKLZEZIACL-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
2-chloro-5-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 106501622
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
N-(2-bromoethyl)-2,3-dichloro-N-propan-2-ylbenzamide
CID 80665677
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
2-amino-5-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107074136
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
CID 107026400
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
2-bromo-N-(2-bromoethyl)-5-methoxy-N-propan-2-ylbenzamide
CID 80666522

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide (CID 106503099) is N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide is CC(C)N(CCBr)C(=O)c1cc(O)ccc1Cl.
What is the InChIKey of N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide?
The InChIKey is BQDLSKLZEZIACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-8(2)15(6-5-13)12(17)10-7-9(16)3-4-11(10)14/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide?
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide has a molecular weight of 320.61 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 106503099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).