3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine

C19H25F2N3O2 — CID 146643005

IUPAC3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine
SMILESCCN(CC)c1c(N)ccc(OC)c1CNc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C19H25F2N3O2/c1-5-24(6-2)18-13(17(25-3)8-7-16(18)22)11-23-12-9-14(20)19(26-4)15(21)10-12/h7-10,23H,5-6,11,22H2,1-4H3
InChIKeyWZVXLYKWPZJPGO-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.02
Rot. Bonds8

About 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine

3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine (PubChem CID 146643005) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine
PubChem CID146643005
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine
SMILESCCN(CC)c1c(N)ccc(OC)c1CNc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C19H25F2N3O2/c1-5-24(6-2)18-13(17(25-3)8-7-16(18)22)11-23-12-9-14(20)19(26-4)15(21)10-12/h7-10,23H,5-6,11,22H2,1-4H3
InChIKeyWZVXLYKWPZJPGO-UHFFFAOYSA-N
XLogP4.02
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine?
The IUPAC name of 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine (CID 146643005) is 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine is CCN(CC)c1c(N)ccc(OC)c1CNc1cc(F)c(OC)c(F)c1.
What is the InChIKey of 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine?
The InChIKey is WZVXLYKWPZJPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-5-24(6-2)18-13(17(25-3)8-7-16(18)22)11-23-12-9-14(20)19(26-4)15(21)10-12/h7-10,23H,5-6,11,22H2,1-4H3.
What are the key properties of 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine?
3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine has a molecular weight of 365.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 146643005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).