4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline

C17H20ClFN2 — CID 114850532

IUPAC4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C17H20ClFN2/c1-3-9-20-12-13-10-14(18)7-8-17(13)21(2)16-6-4-5-15(19)11-16/h4-8,10-11,20H,3,9,12H2,1-2H3
InChIKeySUKVFLANRRMJOE-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.75
Rot. Bonds6

About 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline

4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline (PubChem CID 114850532) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
PubChem CID114850532
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C17H20ClFN2/c1-3-9-20-12-13-10-14(18)7-8-17(13)21(2)16-6-4-5-15(19)11-16/h4-8,10-11,20H,3,9,12H2,1-2H3
InChIKeySUKVFLANRRMJOE-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(cyclopropylamino)methyl]-N-(3-fluorophenyl)-N-methylaniline
CID 114850525
2-fluoro-N-(3-fluorophenyl)-N-methyl-4-(propylaminomethyl)aniline
CID 63551967
5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
CID 114850483
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
N-ethyl-N-(3-fluorophenyl)-2-(propylaminomethyl)aniline
CID 63551209
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline?
The IUPAC name of 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline (CID 114850532) is 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline is CCCNCc1cc(Cl)ccc1N(C)c1cccc(F)c1.
What is the InChIKey of 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline?
The InChIKey is SUKVFLANRRMJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-3-9-20-12-13-10-14(18)7-8-17(13)21(2)16-6-4-5-15(19)11-16/h4-8,10-11,20H,3,9,12H2,1-2H3.
What are the key properties of 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline?
4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline has a molecular weight of 306.81 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114850532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).