1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine

C13H19FN2O — CID 114107445

IUPAC1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCC2CC2(C)C)c(F)cc1N
InChIInChI=1S/C13H19FN2O/c1-13(2)6-8(13)7-16-11-5-12(17-3)10(15)4-9(11)14/h4-5,8,16H,6-7,15H2,1-3H3
InChIKeyIWDQJZWEXUPWSM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.87
Rot. Bonds4

About 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 114107445) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID114107445
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCC2CC2(C)C)c(F)cc1N
InChIInChI=1S/C13H19FN2O/c1-13(2)6-8(13)7-16-11-5-12(17-3)10(15)4-9(11)14/h4-5,8,16H,6-7,15H2,1-3H3
InChIKeyIWDQJZWEXUPWSM-UHFFFAOYSA-N
XLogP2.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120262
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259258
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201
[1-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclopropyl]methanol
CID 107259483
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258668
1-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259174
4-(4-amino-2-fluoro-5-methoxyanilino)butan-2-ol
CID 107259327
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
2-fluoro-5-methoxy-1-N-(2,2,3,3-tetrafluoropropyl)benzene-1,4-diamine
CID 106290037
1-N-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine (CID 114107445) is 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NCC2CC2(C)C)c(F)cc1N.
What is the InChIKey of 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is IWDQJZWEXUPWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-13(2)6-8(13)7-16-11-5-12(17-3)10(15)4-9(11)14/h4-5,8,16H,6-7,15H2,1-3H3.
What are the key properties of 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,2-dimethylcyclopropyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 114107445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).