N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide

C17H21BrN2O — CID 114315257

IUPACN-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C17H21BrN2O/c1-4-17(5-2,11-18)20-16(21)14-10-12(3)19-15-9-7-6-8-13(14)15/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyDYWPXULRTUDSKM-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.23
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide

N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide (PubChem CID 114315257) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
PubChem CID114315257
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C17H21BrN2O/c1-4-17(5-2,11-18)20-16(21)14-10-12(3)19-15-9-7-6-8-13(14)15/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyDYWPXULRTUDSKM-UHFFFAOYSA-N
XLogP4.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
N-(1-amino-2-methylpropan-2-yl)-2-methylquinoline-4-carboxamide
CID 63193778
3-methyl-3-[(2-methylquinoline-4-carbonyl)amino]butanoic acid
CID 64672068
N-(2-cyanopropan-2-yl)-2-methylquinoline-4-carboxamide
CID 54904478
N-[3-(bromomethyl)pentan-3-yl]-2,6-dimethylpyridine-3-carboxamide
CID 113275834
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874
N-(cyanomethyl)-2-methylquinoline-4-carboxamide
CID 51890088
2-methyl-N-piperidin-1-ylquinoline-4-carboxamide
CID 9271376
2-methyl-N-(5-methylhexan-2-yl)quinoline-4-carboxamide
CID 4877911
N-(2-ethylsulfonylphenyl)-2-methylquinoline-4-carboxamide
CID 55613609
N-(3-amino-2,2-difluoropropyl)-2-methylquinoline-4-carboxamide
CID 114383383
N-[(1-hydroxycyclobutyl)methyl]-2-methylquinoline-4-carboxamide
CID 115643532

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide (CID 114315257) is N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide is CCC(CC)(CBr)NC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide?
The InChIKey is DYWPXULRTUDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-17(5-2,11-18)20-16(21)14-10-12(3)19-15-9-7-6-8-13(14)15/h6-10H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.23, 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]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 114315257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).