N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide

C12H16ClFN2O — CID 117044369

IUPACN-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCC(C)N)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-7-5-10(13)9(6-11(7)14)12(17)16-4-3-8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyXBRFNHNFIRTCME-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.25
Rot. Bonds4

About N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide

N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide (PubChem CID 117044369) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
PubChem CID117044369
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC NameN-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCC(C)N)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-7-5-10(13)9(6-11(7)14)12(17)16-4-3-8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyXBRFNHNFIRTCME-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide 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

2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
CID 117044380
N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876
N-(4-aminopentyl)-2,4-difluoro-5-methylbenzamide
CID 106122327
N-(3-aminobutyl)-2-chloro-4-iodobenzamide
CID 119496465
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051
N-(3-aminobutyl)-2,4,6-trifluorobenzamide;hydrochloride
CID 119497329
2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044920
2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
CID 110027727
N-(3-aminobutyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 63253339

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide (CID 117044369) is N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide is Cc1cc(Cl)c(C(=O)NCCC(C)N)cc1F.
What is the InChIKey of N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide?
The InChIKey is XBRFNHNFIRTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7-5-10(13)9(6-11(7)14)12(17)16-4-3-8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide?
N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide has a molecular weight of 258.72 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 117044369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).