N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide

C13H18BrNO2 — CID 80666480

IUPACN-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cccc(C)c1O
InChIInChI=1S/C13H18BrNO2/c1-3-8-15(9-7-14)13(17)11-6-4-5-10(2)12(11)16/h4-6,16H,3,7-9H2,1-2H3
InChIKeyANAYXPKWOUZROX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.95
Rot. Bonds5

About N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide

N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide (PubChem CID 80666480) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
PubChem CID80666480
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1cccc(C)c1O
InChIInChI=1S/C13H18BrNO2/c1-3-8-15(9-7-14)13(17)11-6-4-5-10(2)12(11)16/h4-6,16H,3,7-9H2,1-2H3
InChIKeyANAYXPKWOUZROX-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.95
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

N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide
CID 80660648
2-hydroxy-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 60653742
N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
CID 80660908
N-(2-bromoethyl)-N-propylquinoline-8-carboxamide
CID 80660904
N-(2-chloroethyl)-2-methyl-N-propylbenzamide
CID 63392900
N-ethyl-2-hydroxy-3-methyl-N-prop-2-ynylbenzamide
CID 78971076
N-(azetidin-3-yl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 66184160
2-amino-N,N-dipropylbenzamide
CID 16769117
2,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 114375647
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
2-hydroxy-N,3-dimethyl-N-pentan-2-ylbenzamide
CID 43430193
2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-N-propylbenzamide
CID 60655994

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide (CID 80666480) is N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide is CCCN(CCBr)C(=O)c1cccc(C)c1O.
What is the InChIKey of N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide?
The InChIKey is ANAYXPKWOUZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-8-15(9-7-14)13(17)11-6-4-5-10(2)12(11)16/h4-6,16H,3,7-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide?
N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide is sourced from PubChem (CID 80666480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).