4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine

C16H25FN2O — CID 63593053

IUPAC4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCCOc1cc(NCC2CCCCC2C)c(N)cc1F
InChIInChI=1S/C16H25FN2O/c1-3-20-16-9-15(14(18)8-13(16)17)19-10-12-7-5-4-6-11(12)2/h8-9,11-12,19H,3-7,10,18H2,1-2H3
InChIKeyNMLVHIAPKJBBQY-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.04
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine (PubChem CID 63593053) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
PubChem CID63593053
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCCOc1cc(NCC2CCCCC2C)c(N)cc1F
InChIInChI=1S/C16H25FN2O/c1-3-20-16-9-15(14(18)8-13(16)17)19-10-12-7-5-4-6-11(12)2/h8-9,11-12,19H,3-7,10,18H2,1-2H3
InChIKeyNMLVHIAPKJBBQY-UHFFFAOYSA-N
XLogP4.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.04
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-ethoxy-5-fluoro-2-N-[(2-methylcyclopentyl)methyl]benzene-1,2-diamine
CID 107416598
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 63594101
4-chloro-1-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 55013528
4-(2-amino-5-ethoxy-4-fluoroanilino)cyclohexan-1-ol
CID 63592146
4-ethoxy-2-N-(3-ethyl-2-methylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 64920927
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-fluoro-1-N-(2-methylcyclopentyl)-5-propoxybenzene-1,2-diamine
CID 63592295
2-N-(1,3-dimethylpiperidin-4-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 114503017
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine (CID 63593053) is 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine is CCOc1cc(NCC2CCCCC2C)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine?
The InChIKey is NMLVHIAPKJBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-3-20-16-9-15(14(18)8-13(16)17)19-10-12-7-5-4-6-11(12)2/h8-9,11-12,19H,3-7,10,18H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine has a molecular weight of 280.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 63593053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).