4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide

C12H17BrN2O — CID 174632334

IUPAC4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide
SMILESCC(Br)c1ccnc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C12H17BrN2O/c1-8(13)9-5-6-14-10(7-9)11(16)15-12(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyNPRQUIRLXMVFMN-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.07
Rot. Bonds2

About 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide

4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide (PubChem CID 174632334) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide
PubChem CID174632334
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide
SMILESCC(Br)c1ccnc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C12H17BrN2O/c1-8(13)9-5-6-14-10(7-9)11(16)15-12(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyNPRQUIRLXMVFMN-UHFFFAOYSA-N
XLogP3.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-hydrazinylpyridine-2-carboxamide
CID 62238108
4-(2-bromoanilino)-N-tert-butylpyridine-2-carboxamide
CID 109216912
N-tert-butyl-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080380
N-tert-butyl-4-(2,4,6-trimethylanilino)pyridine-2-carboxamide
CID 109216858
4-(4-acetylanilino)-N-tert-butylpyridine-2-carboxamide
CID 109216893
N-tert-butyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109304745
3-N,6-N-ditert-butylpyridazine-3,6-dicarboxamide
CID 139234600
4-N-(2-bromo-4-methylphenyl)-2-N-tert-butylpyridine-2,4-dicarboxamide
CID 109089325
N-tert-butyl-4-(N-ethylanilino)pyridine-2-carboxamide
CID 109216854
N-tert-butyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109311338
N-tert-butyl-3-hydroxypyridine-2-carboxamide
CID 3020808
2-N-tert-butyl-4-N-(3,4-difluorophenyl)pyridine-2,4-dicarboxamide
CID 109089355

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide?
The IUPAC name of 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide (CID 174632334) is 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide.
What is the SMILES notation for 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide?
The canonical SMILES for 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide is CC(Br)c1ccnc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide?
The InChIKey is NPRQUIRLXMVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8(13)9-5-6-14-10(7-9)11(16)15-12(2,3)4/h5-8H,1-4H3,(H,15,16).
What are the key properties of 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide?
4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide has a molecular weight of 285.19 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-N-tert-butylpyridine-2-carboxamide is sourced from PubChem (CID 174632334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).