N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide

C13H22BrNO — CID 63681740

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)CC1CC2CCC1C2
InChIInChI=1S/C13H22BrNO/c1-3-12(14)13(16)15(2)8-11-7-9-4-5-10(11)6-9/h9-12H,3-8H2,1-2H3
InChIKeyDKQNDBQKAXPQCM-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.05
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide (PubChem CID 63681740) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide
PubChem CID63681740
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)CC1CC2CCC1C2
InChIInChI=1S/C13H22BrNO/c1-3-12(14)13(16)15(2)8-11-7-9-4-5-10(11)6-9/h9-12H,3-8H2,1-2H3
InChIKeyDKQNDBQKAXPQCM-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.05
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

2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbutanamide
CID 63683674
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylpentanamide
CID 107569736
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbutanamide
CID 55231649
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-cyano-N,3-dimethylbutanamide
CID 55233234
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N,4,4-trimethylpentanamide
CID 107472164
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-3-phenylpropanamide
CID 63683339
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-butan-2-ylamino]acetic acid
CID 63684063
(2S)-2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 63681786
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
CID 63685758
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanamide
CID 63682682
N-(2-adamantyl)-2-bromo-N-methylbutanamide
CID 55126314
3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81068551

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide (CID 63681740) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide is CCC(Br)C(=O)N(C)CC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide?
The InChIKey is DKQNDBQKAXPQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c1-3-12(14)13(16)15(2)8-11-7-9-4-5-10(11)6-9/h9-12H,3-8H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide has a molecular weight of 288.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide is sourced from PubChem (CID 63681740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).