3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline

C19H21Cl2FN2 — CID 134344009

IUPAC3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline
SMILESCC(C)=C(Cl)N(C)Cc1ccc(-c2cccc(N)c2F)c(Cl)c1C
InChIInChI=1S/C19H21Cl2FN2/c1-11(2)19(21)24(4)10-13-8-9-14(17(20)12(13)3)15-6-5-7-16(23)18(15)22/h5-9H,10,23H2,1-4H3
InChIKeyIKGUHJMIUCBPQM-UHFFFAOYSA-N
MW367.30 g/mol
LogP5.96
Rot. Bonds4

About 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline

3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline (PubChem CID 134344009) has the molecular formula C19H21Cl2FN2 and a molecular weight of 367.30 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline
PubChem CID134344009
Molecular FormulaC19H21Cl2FN2
Molecular Weight367.30 g/mol
Exact Mass366.11
IUPAC Name3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline
SMILESCC(C)=C(Cl)N(C)Cc1ccc(-c2cccc(N)c2F)c(Cl)c1C
InChIInChI=1S/C19H21Cl2FN2/c1-11(2)19(21)24(4)10-13-8-9-14(17(20)12(13)3)15-6-5-7-16(23)18(15)22/h5-9H,10,23H2,1-4H3
InChIKeyIKGUHJMIUCBPQM-UHFFFAOYSA-N
XLogP5.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.30
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Bis[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzene-1,4-diamine
CID 88029406
3-(1-Aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline
CID 88585371
8-chloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 89200460
5-[[(1-Chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline
CID 126704283
(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129160233
3-[2-Chloro-4-(trifluoromethyl)phenyl]-5-methylaniline
CID 129199517
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline
CID 130279834
6-[[(1-Chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline
CID 132033894
1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine
CID 134202789
4-chloro-N-[4-chloro-3-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-4-methylpent-1-en-2-yl]-3-ethenylaniline
CID 134441622
3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline
CID 134441769
N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline
CID 138652090

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline?
The IUPAC name of 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline (CID 134344009) is 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline.
What is the SMILES notation for 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline?
The canonical SMILES for 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline is CC(C)=C(Cl)N(C)Cc1ccc(-c2cccc(N)c2F)c(Cl)c1C.
What is the InChIKey of 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline?
The InChIKey is IKGUHJMIUCBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2/c1-11(2)19(21)24(4)10-13-8-9-14(17(20)12(13)3)15-6-5-7-16(23)18(15)22/h5-9H,10,23H2,1-4H3.
What are the key properties of 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline?
3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline has a molecular weight of 367.30 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline is sourced from PubChem (CID 134344009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).