2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline

C17H21F2N3O — CID 146642991

IUPAC2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline
SMILESCCc1ccc(N)c(CN)c1CNc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C17H21F2N3O/c1-3-10-4-5-16(21)12(8-20)13(10)9-22-11-6-14(18)17(23-2)15(19)7-11/h4-7,22H,3,8-9,20-21H2,1-2H3
InChIKeyGPEGNLOTTWJBAC-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.19
Rot. Bonds6

About 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline

2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline (PubChem CID 146642991) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline.

Molecular Properties

Compound Name2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline
PubChem CID146642991
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline
SMILESCCc1ccc(N)c(CN)c1CNc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C17H21F2N3O/c1-3-10-4-5-16(21)12(8-20)13(10)9-22-11-6-14(18)17(23-2)15(19)7-11/h4-7,22H,3,8-9,20-21H2,1-2H3
InChIKeyGPEGNLOTTWJBAC-UHFFFAOYSA-N
XLogP3.19
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline?
The IUPAC name of 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline (CID 146642991) is 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline.
What is the SMILES notation for 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline?
The canonical SMILES for 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline is CCc1ccc(N)c(CN)c1CNc1cc(F)c(OC)c(F)c1.
What is the InChIKey of 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline?
The InChIKey is GPEGNLOTTWJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-3-10-4-5-16(21)12(8-20)13(10)9-22-11-6-14(18)17(23-2)15(19)7-11/h4-7,22H,3,8-9,20-21H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline?
2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline has a molecular weight of 321.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-[(3,5-difluoro-4-methoxyanilino)methyl]-4-ethylaniline is sourced from PubChem (CID 146642991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).