N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

C17H18Cl2FN — CID 81267229

IUPACN-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Cl)cc1C)c1cccc(Cl)c1F
InChIInChI=1S/C17H18Cl2FN/c1-4-21-17(12-6-5-7-14(18)16(12)20)13-8-11(3)15(19)9-10(13)2/h5-9,17,21H,4H2,1-3H3
InChIKeyGTSMQWOLKCAFPW-UHFFFAOYSA-N
MW326.24 g/mol
LogP5.45
Rot. Bonds4

About N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (PubChem CID 81267229) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
PubChem CID81267229
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Cl)cc1C)c1cccc(Cl)c1F
InChIInChI=1S/C17H18Cl2FN/c1-4-21-17(12-6-5-7-14(18)16(12)20)13-8-11(3)15(19)9-10(13)2/h5-9,17,21H,4H2,1-3H3
InChIKeyGTSMQWOLKCAFPW-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

N-[(3-chloro-2-fluorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 64712464
N-[(3-chloro-2-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
CID 106878168
N-[(2-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 64989854
N-[(3-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 64714724
N-[(4-chloro-2,5-dimethylphenyl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 82870807
N-[(4-bromo-2,5-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 81482342
N-[(4-chloro-3-methylphenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 115861982
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 81267028
N-[(3-chloro-2-methylphenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107102278
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (CID 81267229) is N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is CCNC(c1cc(C)c(Cl)cc1C)c1cccc(Cl)c1F.
What is the InChIKey of N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The InChIKey is GTSMQWOLKCAFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-4-21-17(12-6-5-7-14(18)16(12)20)13-8-11(3)15(19)9-10(13)2/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-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-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 81267229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).