N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline

C16H25FN2O — CID 79560872

IUPACN-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NC(C)CC2CCCCCN2)cc1F
InChIInChI=1S/C16H25FN2O/c1-12(10-13-6-4-3-5-9-18-13)19-14-7-8-16(20-2)15(17)11-14/h7-8,11-13,18-19H,3-6,9-10H2,1-2H3
InChIKeyMXLZCZTWAPRLIV-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.56
Rot. Bonds5

About N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline

N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline (PubChem CID 79560872) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
PubChem CID79560872
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NC(C)CC2CCCCCN2)cc1F
InChIInChI=1S/C16H25FN2O/c1-12(10-13-6-4-3-5-9-18-13)19-14-7-8-16(20-2)15(17)11-14/h7-8,11-13,18-19H,3-6,9-10H2,1-2H3
InChIKeyMXLZCZTWAPRLIV-UHFFFAOYSA-N
XLogP3.56
TPSA33.29 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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537317
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516
2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-(1-pyrrolidin-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79537461
2-methoxy-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539126
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
CID 79559813
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
3-fluoro-5-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537051
N-(1-piperidin-2-ylpropan-2-yl)-4-propan-2-yloxyaniline
CID 79549390
N-[1-(azepan-2-yl)propan-2-yl]-3-chloro-5-fluoroaniline
CID 107364392
5-chloro-2,4-dimethoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537185
4-ethyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549376

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline (CID 79560872) is N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline is COc1ccc(NC(C)CC2CCCCCN2)cc1F.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline?
The InChIKey is MXLZCZTWAPRLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12(10-13-6-4-3-5-9-18-13)19-14-7-8-16(20-2)15(17)11-14/h7-8,11-13,18-19H,3-6,9-10H2,1-2H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline?
N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline has a molecular weight of 280.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 79560872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).