N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide

C12H22BrNO2 — CID 114823135

IUPACN-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide
SMILESCCCCN(CCBr)C(=O)C1COC(C)C1
InChIInChI=1S/C12H22BrNO2/c1-3-4-6-14(7-5-13)12(15)11-8-10(2)16-9-11/h10-11H,3-9H2,1-2H3
InChIKeyXPBIYNWZRVDITO-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.43
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide

N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide (PubChem CID 114823135) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide
PubChem CID114823135
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC NameN-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide
SMILESCCCCN(CCBr)C(=O)C1COC(C)C1
InChIInChI=1S/C12H22BrNO2/c1-3-4-6-14(7-5-13)12(15)11-8-10(2)16-9-11/h10-11H,3-9H2,1-2H3
InChIKeyXPBIYNWZRVDITO-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.43
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-(2-bromoethyl)-N-(2-methoxyethyl)-5-methyloxolane-3-carboxamide
CID 114823373
N-(2-chloroethyl)-5-methyl-N-propyloxolane-3-carboxamide
CID 114823097
N-(3-amino-2,2-dimethylpropyl)-5-methyl-N-propyloxolane-3-carboxamide
CID 114826446
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
2-bromoethyl(butyl)carbamic acid
CID 87814426
N-(2-cyanoethyl)-5-methyl-N-(2-methylpropyl)oxolane-3-carboxamide
CID 114825528
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
N-(2-bromopropyl)-N,5-dimethyloxolane-3-carboxamide
CID 114823158
N-(2-hydroxyethyl)-5-methyl-N-propan-2-yloxolane-3-carboxamide
CID 114826169
N-(2-bromoethyl)-N-butyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 80659567
N-methoxy-N,5-dimethyloxolane-3-carboxamide
CID 114826107
1-(5-methyloxolan-3-yl)-2-propoxyethanone
CID 115783118

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide (CID 114823135) is N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide is CCCCN(CCBr)C(=O)C1COC(C)C1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide?
The InChIKey is XPBIYNWZRVDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-3-4-6-14(7-5-13)12(15)11-8-10(2)16-9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide?
N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide has a molecular weight of 292.22 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114823135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).