3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C16H17Cl2NO3 — CID 23766005

IUPAC3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C16H17Cl2NO3/c1-20-14-4-10(5-15(21-2)16(14)22-3)9-19-13-7-11(17)6-12(18)8-13/h4-8,19H,9H2,1-3H3
InChIKeyCDBKEUCCKGMRTM-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.63
Rot. Bonds6

About 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 23766005) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID23766005
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C16H17Cl2NO3/c1-20-14-4-10(5-15(21-2)16(14)22-3)9-19-13-7-11(17)6-12(18)8-13/h4-8,19H,9H2,1-3H3
InChIKeyCDBKEUCCKGMRTM-UHFFFAOYSA-N
XLogP4.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171705192
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 17485942
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
CID 62760612
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
6-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851491
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
4-[(3-chloroanilino)methyl]-2,6-dimethoxyphenol
CID 28615702
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
CID 110902664

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 23766005) is 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2cc(Cl)cc(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is CDBKEUCCKGMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-20-14-4-10(5-15(21-2)16(14)22-3)9-19-13-7-11(17)6-12(18)8-13/h4-8,19H,9H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 342.22 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 23766005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).