N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide

C15H22BrNO2 — CID 80670187

IUPACN-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccccc1OC
InChIInChI=1S/C15H22BrNO2/c1-4-12(5-2)17(11-10-16)15(18)13-8-6-7-9-14(13)19-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyUCAFKKLTYVDDRD-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.72
Rot. Bonds7

About N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide (PubChem CID 80670187) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
PubChem CID80670187
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccccc1OC
InChIInChI=1S/C15H22BrNO2/c1-4-12(5-2)17(11-10-16)15(18)13-8-6-7-9-14(13)19-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyUCAFKKLTYVDDRD-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-2-methoxy-N-methylbenzamide
CID 106441301
N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide
CID 80671740
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
2-chloro-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 86982098
N-(3-aminopropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 43136698
N-(3-chloropropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 63391141
2-[2-carboxyethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324908
N-(3-amino-3-sulfanylidenepropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 54998473
2-hydrazinyl-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 62243860
2-methoxy-N,N-bis(2-methoxyethyl)benzamide
CID 51072625
N-(2-chloroethyl)-N-ethyl-2-methoxybenzamide
CID 63395082
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide (CID 80670187) is N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1ccccc1OC.
What is the InChIKey of N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide?
The InChIKey is UCAFKKLTYVDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-12(5-2)17(11-10-16)15(18)13-8-6-7-9-14(13)19-3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide has a molecular weight of 328.25 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80670187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).