3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline

C27H28ClFN2 — CID 138653566

IUPAC3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
SMILESC=C(Nc1ccc(C)c(-c2ccc(N)cc2C)c1)C1C(c2ccc(F)c(C)c2)C1(C)Cl
InChIInChI=1S/C27H28ClFN2/c1-15-6-9-21(14-23(15)22-10-8-20(30)13-16(22)2)31-18(4)25-26(27(25,5)28)19-7-11-24(29)17(3)12-19/h6-14,25-26,31H,4,30H2,1-3,5H3
InChIKeyKTRCKXUWRQRNPL-UHFFFAOYSA-N
MW434.99 g/mol
LogP7.34
Rot. Bonds5

About 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline

3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline (PubChem CID 138653566) has the molecular formula C27H28ClFN2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline.

Molecular Properties

Compound Name3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
PubChem CID138653566
Molecular FormulaC27H28ClFN2
Molecular Weight434.99 g/mol
Exact Mass434.19
IUPAC Name3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
SMILESC=C(Nc1ccc(C)c(-c2ccc(N)cc2C)c1)C1C(c2ccc(F)c(C)c2)C1(C)Cl
InChIInChI=1S/C27H28ClFN2/c1-15-6-9-21(14-23(15)22-10-8-20(30)13-16(22)2)31-18(4)25-26(27(25,5)28)19-7-11-24(29)17(3)12-19/h6-14,25-26,31H,4,30H2,1-3,5H3
InChIKeyKTRCKXUWRQRNPL-UHFFFAOYSA-N
XLogP7.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2,2-dichloro-3-(3,4-dimethylphenyl)cyclopropyl]ethenyl]-3-(2,4-dimethylphenyl)-4-methylaniline
CID 134441610
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-3,4-dimethylaniline
CID 134441588
N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline
CID 134441472
4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline
CID 138653564
2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 138652583
3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
CID 134441450
N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
CID 138652957
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-3-[1-(2-methylprop-2-enylamino)ethenyl]aniline
CID 134441608
ethane;4-fluoro-3-methylaniline
CID 142250330
N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 134441971
trans-(1R,3R)-N-(diaminomethylidene)-3-(4-fluoro-3-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 11057914
2,2-dichloro-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(2-fluoro-4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 138653422

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline?
The IUPAC name of 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline (CID 138653566) is 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline.
What is the SMILES notation for 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline?
The canonical SMILES for 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline is C=C(Nc1ccc(C)c(-c2ccc(N)cc2C)c1)C1C(c2ccc(F)c(C)c2)C1(C)Cl.
What is the InChIKey of 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline?
The InChIKey is KTRCKXUWRQRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2/c1-15-6-9-21(14-23(15)22-10-8-20(30)13-16(22)2)31-18(4)25-26(27(25,5)28)19-7-11-24(29)17(3)12-19/h6-14,25-26,31H,4,30H2,1-3,5H3.
What are the key properties of 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline?
3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline has a molecular weight of 434.99 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline is sourced from PubChem (CID 138653566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).