N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine

C17H18Cl2FN — CID 115484037

IUPACN-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H18Cl2FN/c1-4-21-17(13-6-5-12(20)9-16(13)19)14-7-10(2)11(3)8-15(14)18/h5-9,17,21H,4H2,1-3H3
InChIKeyBEQSWVCNXRYKFN-UHFFFAOYSA-N
MW326.24 g/mol
LogP5.45
Rot. Bonds4

About N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine

N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine (PubChem CID 115484037) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
PubChem CID115484037
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C17H18Cl2FN/c1-4-21-17(13-6-5-12(20)9-16(13)19)14-7-10(2)11(3)8-15(14)18/h5-9,17,21H,4H2,1-3H3
InChIKeyBEQSWVCNXRYKFN-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 115483862
N-[(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 62945872
N-[(2-chloro-4-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62944886
N-[(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81269079
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63419671
N-[(2-chloro-4,5-dimethylphenyl)-phenylmethyl]ethanamine
CID 115484059
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(4-bromo-2-chlorophenyl)-(2,4-difluorophenyl)methyl]ethanamine
CID 43805280
N-[(2-chloro-5-fluorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 105397113
N-[(2-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 64989854
N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496133

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine (CID 115484037) is N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine?
The InChIKey is BEQSWVCNXRYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-4-21-17(13-6-5-12(20)9-16(13)19)14-7-10(2)11(3)8-15(14)18/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine?
N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine has a molecular weight of 326.24 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115484037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).