2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline

C16H18ClFN2 — CID 81149545

IUPAC2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H18ClFN2/c1-19-10-12-6-7-16(15(17)9-12)20(2)11-13-4-3-5-14(18)8-13/h3-9,19H,10-11H2,1-2H3
InChIKeyNDTWGZPIJHMHAE-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.83
Rot. Bonds5

About 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline

2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline (PubChem CID 81149545) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
PubChem CID81149545
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H18ClFN2/c1-19-10-12-6-7-16(15(17)9-12)20(2)11-13-4-3-5-14(18)8-13/h3-9,19H,10-11H2,1-2H3
InChIKeyNDTWGZPIJHMHAE-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
5-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)pyridin-2-amine
CID 114925273
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
N-benzyl-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 43313736
N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81148254
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
1-[3-[[(3-chlorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 62431544
2-(aminomethyl)-4-fluoro-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 43313878
3-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-2-(methylaminomethyl)aniline
CID 63551540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline?
The IUPAC name of 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline (CID 81149545) is 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline?
The canonical SMILES for 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline is CNCc1ccc(N(C)Cc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline?
The InChIKey is NDTWGZPIJHMHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-19-10-12-6-7-16(15(17)9-12)20(2)11-13-4-3-5-14(18)8-13/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline?
2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline has a molecular weight of 292.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 81149545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).