1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine

C17H21FN2O — CID 63592554

IUPAC1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(N(C)Cc2ccccc2)c(N)cc1F
InChIInChI=1S/C17H21FN2O/c1-12(2)21-17-10-16(15(19)9-14(17)18)20(3)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3
InChIKeyXROLAYAERWDRKA-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.83
Rot. Bonds5

About 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine

1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592554) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID63592554
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(N(C)Cc2ccccc2)c(N)cc1F
InChIInChI=1S/C17H21FN2O/c1-12(2)21-17-10-16(15(19)9-14(17)18)20(3)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3
InChIKeyXROLAYAERWDRKA-UHFFFAOYSA-N
XLogP3.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-methyl-5-propan-2-yloxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63593111
1-N-(2,2-dimethylpropyl)-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592276
4-fluoro-1-N,1-N-dimethyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592378
2-(2-amino-4-fluoro-N-methyl-5-propan-2-yloxyanilino)acetamide
CID 63592937
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 55215876
3-(2-amino-4-fluoro-N-methyl-5-propan-2-yloxyanilino)-N-methylpropanamide
CID 106914131
2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 63594437
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine (CID 63592554) is 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine is CC(C)Oc1cc(N(C)Cc2ccccc2)c(N)cc1F.
What is the InChIKey of 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is XROLAYAERWDRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12(2)21-17-10-16(15(19)9-14(17)18)20(3)11-13-7-5-4-6-8-13/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine?
1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).