N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide

C16H19BrN2O — CID 114315222

IUPACN-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C16H19BrN2O/c1-3-16(4-2,11-17)19-15(20)13-9-10-18-14-8-6-5-7-12(13)14/h5-10H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyVANGRLZGJYUCIP-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.92
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide

N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide (PubChem CID 114315222) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
PubChem CID114315222
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C16H19BrN2O/c1-3-16(4-2,11-17)19-15(20)13-9-10-18-14-8-6-5-7-12(13)14/h5-10H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyVANGRLZGJYUCIP-UHFFFAOYSA-N
XLogP3.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.92
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-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
CID 114315257
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181
N-(2-cyanopropan-2-yl)quinoline-4-carboxamide
CID 113224905
N-pentan-3-ylquinoline-4-carboxamide
CID 78813506
N-(2-bromobutyl)quinoline-4-carboxamide
CID 113492901
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
2-bromo-1-quinolin-4-ylethanone;hydrobromide
CID 86652931
N-(2-bromopentyl)quinoline-4-carboxamide
CID 113496524
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
CID 115364916
N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
CID 105064569

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide (CID 114315222) is N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide is CCC(CC)(CBr)NC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide?
The InChIKey is VANGRLZGJYUCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-16(4-2,11-17)19-15(20)13-9-10-18-14-8-6-5-7-12(13)14/h5-10H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide has a molecular weight of 335.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 114315222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).