2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine

C18H24FN3O2 — CID 146643808

IUPAC2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine
SMILESCCN(C)c1c(N)ccc(OC)c1CNc1ccc(OC)c(F)c1
InChIInChI=1S/C18H24FN3O2/c1-5-22(2)18-13(16(23-3)9-7-15(18)20)11-21-12-6-8-17(24-4)14(19)10-12/h6-10,21H,5,11,20H2,1-4H3
InChIKeyUSIBMZQPSFIKLT-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.49
Rot. Bonds7

About 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine

2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine (PubChem CID 146643808) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine
PubChem CID146643808
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine
SMILESCCN(C)c1c(N)ccc(OC)c1CNc1ccc(OC)c(F)c1
InChIInChI=1S/C18H24FN3O2/c1-5-22(2)18-13(16(23-3)9-7-15(18)20)11-21-12-6-8-17(24-4)14(19)10-12/h6-10,21H,5,11,20H2,1-4H3
InChIKeyUSIBMZQPSFIKLT-UHFFFAOYSA-N
XLogP3.49
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.49
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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Related Compounds

3-[(3,5-difluoro-4-methoxyanilino)methyl]-2-N,2-N-diethyl-4-methoxybenzene-1,2-diamine
CID 146643005
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
N-ethyl-2-(3-fluoro-4-methoxyanilino)-N-methylacetamide
CID 43380729
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
N-[[3-amino-2-[ethyl(methyl)amino]-6-fluorophenyl]methyl]-3,5-difluoro-4-methoxybenzamide
CID 146642855
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine (CID 146643808) is 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine is CCN(C)c1c(N)ccc(OC)c1CNc1ccc(OC)c(F)c1.
What is the InChIKey of 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine?
The InChIKey is USIBMZQPSFIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-5-22(2)18-13(16(23-3)9-7-15(18)20)11-21-12-6-8-17(24-4)14(19)10-12/h6-10,21H,5,11,20H2,1-4H3.
What are the key properties of 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine?
2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine has a molecular weight of 333.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-3-[(3-fluoro-4-methoxyanilino)methyl]-4-methoxy-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 146643808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).