4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline

C15H16Cl2N2O — CID 22019270

IUPAC4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9,18H2,1-2H3
InChIKeyNMVPOKRBXPYPSQ-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.43
Rot. Bonds4

About 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline

4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline (PubChem CID 22019270) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline
PubChem CID22019270
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9,18H2,1-2H3
InChIKeyNMVPOKRBXPYPSQ-UHFFFAOYSA-N
XLogP4.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline?
The IUPAC name of 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline (CID 22019270) is 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline is CN(C)Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline?
The InChIKey is NMVPOKRBXPYPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9,18H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline?
4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline has a molecular weight of 311.21 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-3-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 22019270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).