3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline

C15H16ClNO2 — CID 592111

IUPAC3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C15H16ClNO2/c1-18-14-7-6-11(8-15(14)19-2)10-17-13-5-3-4-12(16)9-13/h3-9,17H,10H2,1-2H3
InChIKeyVKEREXRSVOKRAK-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.97
Rot. Bonds5

About 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline

3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline (PubChem CID 592111) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline
PubChem CID592111
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C15H16ClNO2/c1-18-14-7-6-11(8-15(14)19-2)10-17-13-5-3-4-12(16)9-13/h3-9,17H,10H2,1-2H3
InChIKeyVKEREXRSVOKRAK-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline (CID 592111) is 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline is COc1ccc(CNc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline?
The InChIKey is VKEREXRSVOKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-18-14-7-6-11(8-15(14)19-2)10-17-13-5-3-4-12(16)9-13/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline?
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline has a molecular weight of 277.75 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).