2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline

C20H24ClFN2O — CID 141438002

IUPAC2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
SMILESCOc1ccc(NCCC2CCCN2C)c(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H24ClFN2O/c1-24-11-3-4-15(24)9-10-23-20-8-6-16(25-2)13-17(20)14-5-7-19(22)18(21)12-14/h5-8,12-13,15,23H,3-4,9-11H2,1-2H3
InChIKeyKLZANJFZOLRCNO-UHFFFAOYSA-N
MW362.88 g/mol
LogP5.05
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline

2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline (PubChem CID 141438002) has the molecular formula C20H24ClFN2O and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
PubChem CID141438002
Molecular FormulaC20H24ClFN2O
Molecular Weight362.88 g/mol
Exact Mass362.16
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
SMILESCOc1ccc(NCCC2CCCN2C)c(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H24ClFN2O/c1-24-11-3-4-15(24)9-10-23-20-8-6-16(25-2)13-17(20)14-5-7-19(22)18(21)12-14/h5-8,12-13,15,23H,3-4,9-11H2,1-2H3
InChIKeyKLZANJFZOLRCNO-UHFFFAOYSA-N
XLogP5.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919
3,4-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62416863
2-chloro-4-iodo-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 107606615
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
CID 121425433
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
CID 558705
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
6-(2-fluoro-4-methoxyphenyl)-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2,4-triazin-3-amine
CID 166992419
5-methoxy-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 113229747

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline (CID 141438002) is 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline is COc1ccc(NCCC2CCCN2C)c(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline?
The InChIKey is KLZANJFZOLRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O/c1-24-11-3-4-15(24)9-10-23-20-8-6-16(25-2)13-17(20)14-5-7-19(22)18(21)12-14/h5-8,12-13,15,23H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline?
2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline has a molecular weight of 362.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline is sourced from PubChem (CID 141438002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).