3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline

C16H18ClFN2 — CID 115983058

IUPAC3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H18ClFN2/c1-11(12-5-3-7-14(19)9-12)20(2)10-13-6-4-8-15(18)16(13)17/h3-9,11H,10,19H2,1-2H3
InChIKeyQYKLRTIRLCJRHE-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.25
Rot. Bonds4

About 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline

3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline (PubChem CID 115983058) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
PubChem CID115983058
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
SMILESCC(c1cccc(N)c1)N(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C16H18ClFN2/c1-11(12-5-3-7-14(19)9-12)20(2)10-13-6-4-8-15(18)16(13)17/h3-9,11H,10,19H2,1-2H3
InChIKeyQYKLRTIRLCJRHE-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
3-[1-[(2,6-difluorophenyl)methyl-methylamino]ethyl]aniline
CID 114930497
3-[1-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]aniline
CID 61426613
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
CID 114484253
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
CID 112640978
3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
CID 114200282
4-chloro-2-N-[(2-chloro-3-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466083
5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 79712993
4-amino-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenol
CID 62978067
3-[1-[cyclopentylmethyl(methyl)amino]ethyl]aniline
CID 63632090

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline?
The IUPAC name of 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline (CID 115983058) is 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline.
What is the SMILES notation for 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline?
The canonical SMILES for 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline is CC(c1cccc(N)c1)N(C)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline?
The InChIKey is QYKLRTIRLCJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-11(12-5-3-7-14(19)9-12)20(2)10-13-6-4-8-15(18)16(13)17/h3-9,11H,10,19H2,1-2H3.
What are the key properties of 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline?
3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline has a molecular weight of 292.79 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline is sourced from PubChem (CID 115983058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).