4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline

C15H22ClFN2 — CID 79318756

IUPAC4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
SMILESCCN1CCCC1CN(C)c1ccc(CCl)cc1F
InChIInChI=1S/C15H22ClFN2/c1-3-19-8-4-5-13(19)11-18(2)15-7-6-12(10-16)9-14(15)17/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyDKMPCTLIWLCBPW-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.48
Rot. Bonds5

About 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline

4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline (PubChem CID 79318756) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
PubChem CID79318756
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline
SMILESCCN1CCCC1CN(C)c1ccc(CCl)cc1F
InChIInChI=1S/C15H22ClFN2/c1-3-19-8-4-5-13(19)11-18(2)15-7-6-12(10-16)9-14(15)17/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyDKMPCTLIWLCBPW-UHFFFAOYSA-N
XLogP3.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 79319283
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylaniline
CID 79319977
1-[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 79318550
2-(aminomethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79304544
2-(2-aminoethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 114861930
4-(2-aminoethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79318214
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 79478979
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-fluorobenzamide
CID 79309783
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309720
4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
CID 22072566
3-chloro-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridin-2-amine
CID 79319665
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79312079

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline?
The IUPAC name of 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline (CID 79318756) is 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline?
The canonical SMILES for 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline is CCN1CCCC1CN(C)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline?
The InChIKey is DKMPCTLIWLCBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-3-19-8-4-5-13(19)11-18(2)15-7-6-12(10-16)9-14(15)17/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline?
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline has a molecular weight of 284.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylaniline is sourced from PubChem (CID 79318756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).