2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline

C16H17Cl2NO2 — CID 43772637

IUPAC2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2Cl)cc(Cl)c1OC
InChIInChI=1S/C16H17Cl2NO2/c1-10-4-5-14(12(17)6-10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyGKJNEGTVPKKIRL-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.93
Rot. Bonds5

About 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline

2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline (PubChem CID 43772637) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
PubChem CID43772637
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2Cl)cc(Cl)c1OC
InChIInChI=1S/C16H17Cl2NO2/c1-10-4-5-14(12(17)6-10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyGKJNEGTVPKKIRL-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 1115726
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyridin-3-amine
CID 43782434
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367543
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
2-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-methylaniline
CID 43772623
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-methylaniline
CID 114936385
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
CID 110902664
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909106
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline (CID 43772637) is 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline is COc1cc(CNc2ccc(C)cc2Cl)cc(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline?
The InChIKey is GKJNEGTVPKKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-10-4-5-14(12(17)6-10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3.
What are the key properties of 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline?
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline has a molecular weight of 326.22 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43772637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).