3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline

C16H18ClFN2 — CID 103043235

IUPAC3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(N)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2/c1-20(2)13-5-3-4-12(10-13)16(19)9-11-6-7-15(18)14(17)8-11/h3-8,10,16H,9,19H2,1-2H3
InChIKeyPNDRFCQERXFBLO-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.79
Rot. Bonds4

About 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline

3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline (PubChem CID 103043235) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline
PubChem CID103043235
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(N)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2/c1-20(2)13-5-3-4-12(10-13)16(19)9-11-6-7-15(18)14(17)8-11/h3-8,10,16H,9,19H2,1-2H3
InChIKeyPNDRFCQERXFBLO-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-amino-2-(2-chloro-6-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105105636
2-(3-chloro-4-fluorophenyl)-1-phenylethanamine
CID 81144923
3-[1-amino-2-(2,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105132494
3-[1-amino-2-(3-methylphenyl)ethyl]-N,N-dimethylaniline
CID 105091075
3-[1-amino-2-(4-bromophenyl)ethyl]-N,N-dimethylaniline
CID 105089022
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 103043039
2-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 103039768
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
3-[1-amino-3-(3,4-dichlorophenyl)propan-2-yl]-N,N-dimethylaniline
CID 82140058
3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105137133
4-[1-amino-2-(3,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105136553

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline (CID 103043235) is 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline is CN(C)c1cccc(C(N)Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline?
The InChIKey is PNDRFCQERXFBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-20(2)13-5-3-4-12(10-13)16(19)9-11-6-7-15(18)14(17)8-11/h3-8,10,16H,9,19H2,1-2H3.
What are the key properties of 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline?
3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline has a molecular weight of 292.79 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-(3-chloro-4-fluorophenyl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 103043235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).