N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C17H22BrNO — CID 107127798

IUPACN-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(C1CCc2ccccc2C1)N(CCBr)C1CCC1
InChIInChI=1S/C17H22BrNO/c18-10-11-19(16-6-3-7-16)17(20)15-9-8-13-4-1-2-5-14(13)12-15/h1-2,4-5,15-16H,3,6-12H2
InChIKeyRKQPLTIQJGPKFK-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.57
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 107127798) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID107127798
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(C1CCc2ccccc2C1)N(CCBr)C1CCC1
InChIInChI=1S/C17H22BrNO/c18-10-11-19(16-6-3-7-16)17(20)15-9-8-13-4-1-2-5-14(13)12-15/h1-2,4-5,15-16H,3,6-12H2
InChIKeyRKQPLTIQJGPKFK-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127696
3-[cyclopropyl(2,3-dihydro-1H-indene-2-carbonyl)amino]propanoic acid
CID 106892333
N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 102873281
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
N-(2-aminoethyl)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126000
cyclopentyl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65409165
N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119303183
N-(2-bromoethyl)-N-cyclohexyl-2-phenylacetamide
CID 80658910
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107493235
ethane;N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 143214414
N-(2-bromoethyl)-N-cyclopentyl-2-hydroxybenzamide
CID 80659305
2-bromo-N-(2-bromoethyl)-N-cyclobutylbenzamide
CID 102873258

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 107127798) is N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(C1CCc2ccccc2C1)N(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is RKQPLTIQJGPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c18-10-11-19(16-6-3-7-16)17(20)15-9-8-13-4-1-2-5-14(13)12-15/h1-2,4-5,15-16H,3,6-12H2.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 336.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 107127798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).