6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide

C17H17Br2NO — CID 115354532

IUPAC6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H17Br2NO/c1-20(10-11-6-16(19)7-11)17(21)14-3-2-13-9-15(18)5-4-12(13)8-14/h2-5,8-9,11,16H,6-7,10H2,1H3
InChIKeyMZBDKVAQHATKCB-UHFFFAOYSA-N
MW411.14 g/mol
LogP4.85
Rot. Bonds3

About 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide

6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide (PubChem CID 115354532) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
PubChem CID115354532
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H17Br2NO/c1-20(10-11-6-16(19)7-11)17(21)14-3-2-13-9-15(18)5-4-12(13)8-14/h2-5,8-9,11,16H,6-7,10H2,1H3
InChIKeyMZBDKVAQHATKCB-UHFFFAOYSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 54.85
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

6-Bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 2851029
9-Bromo-6-[2-(methylamino)ethyl]benzo[h]isoquinolin-1(2h)-one
CID 15982889
9-Bromo-6-[2-(dimethylamino)ethyl]benzo[h]isoquinolin-1(2h)-one
CID 15983017
N-[3-(4-benzylpiperidin-1-yl)propyl]-6-bromonaphthalene-2-carboxamide
CID 122188504
1-(5-Bromo-2,3,4-trimethylbenzoyl)azepane
CID 802559
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-bromonaphthalen-2-yl)ethane-1,2-dione
CID 155534289
4-bromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2947526
5-Bromo-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 122180004
4-Bromo-N-ethyl-1,8-naphthalimide
CID 4209769
N-(2-(4-Benzylpiperidin-1-yl)ethyl)-6-bromo-2-naphthamide
CID 122188779
6-Bromo-2-(cyclopentylmethyl)benzo[de]isoquinoline-1,3-dione
CID 140722660
1-N-Methyl-4-(4-fluorophenyl)-4-(3-(4-bromonaphth-1-yl)-(3-oxo-2-N-methyl-2-azaprop-1-yl))piperidine
CID 44215922

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide (CID 115354532) is 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide is CN(CC1CC(Br)C1)C(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide?
The InChIKey is MZBDKVAQHATKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-20(10-11-6-16(19)7-11)17(21)14-3-2-13-9-15(18)5-4-12(13)8-14/h2-5,8-9,11,16H,6-7,10H2,1H3.
What are the key properties of 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide?
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 411.14 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 115354532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).