[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid

C12H17BrN2O2 — CID 118292120

IUPAC[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyONJYIIHEMITBED-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.33
Rot. Bonds3

About [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid

[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 118292120) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID118292120
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyONJYIIHEMITBED-UHFFFAOYSA-N
XLogP3.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1-(3-methylpyridin-2-yl)propan-1-amine
CID 62395550
N-[(1R)-3,3-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]butyl]acetamide
CID 166440185
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamic acid
CID 66691532
[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
CID 66735560
[1-(3,5-Difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
CID 66735596
[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
CID 66736727
[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396535
[1-(5-Fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
CID 67435062
1-[6-(Trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid
CID 68725940
2-tert-butyl-4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 68933417
(2-Cyclopropyl-5-fluoro-4-pyridinyl)methylcarbamic acid
CID 68998172
[5-(2,2,2-Trifluoroethyl)-2-pyridinyl]methylcarbamic acid
CID 69019650

Frequently Asked Questions

What is the IUPAC name of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid (CID 118292120) is [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1.
What is the InChIKey of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is ONJYIIHEMITBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17).
What are the key properties of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 301.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 118292120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).