4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine

C12H17ClFN — CID 116924844

IUPAC4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
SMILESCNCCCCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,3-6H2,1-2H3
InChIKeyNMBPKUPMDRACQG-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.33
Rot. Bonds5

About 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine

4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine (PubChem CID 116924844) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
PubChem CID116924844
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
SMILESCNCCCCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,3-6H2,1-2H3
InChIKeyNMBPKUPMDRACQG-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-1-amine
CID 116924706
N-[5-(2-chloro-4-fluoro-5-methylphenyl)pentyl]cyclopropanamine
CID 81050602
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514
5-(4-bromo-5-chloro-2-fluorophenyl)-N-methylpentan-1-amine
CID 105400371
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
N-methyl-4-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350377
2-[2-(2-chloro-4,5-difluorophenyl)ethoxy]-N-methylethanamine
CID 107477800
6-(2-chloro-4,5-dimethylphenyl)hexan-1-amine
CID 115485082
6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
[(2-chloro-5-fluoro-4-methylphenyl)methylamino]methanol
CID 115229083
2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
CID 117045006

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine?
The IUPAC name of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine (CID 116924844) is 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine is CNCCCCc1cc(F)c(C)cc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine?
The InChIKey is NMBPKUPMDRACQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine?
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 116924844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).