4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline

C18H22FNO — CID 54796466

IUPAC4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
SMILESCCCCCOc1ccccc1CNc1ccc(F)cc1
InChIInChI=1S/C18H22FNO/c1-2-3-6-13-21-18-8-5-4-7-15(18)14-20-17-11-9-16(19)10-12-17/h4-5,7-12,20H,2-3,6,13-14H2,1H3
InChIKeyDDKBYHNOSZCCJC-UHFFFAOYSA-N
MW287.38 g/mol
LogP5.01
Rot. Bonds8

About 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline

4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline (PubChem CID 54796466) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
PubChem CID54796466
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
SMILESCCCCCOc1ccccc1CNc1ccc(F)cc1
InChIInChI=1S/C18H22FNO/c1-2-3-6-13-21-18-8-5-4-7-15(18)14-20-17-11-9-16(19)10-12-17/h4-5,7-12,20H,2-3,6,13-14H2,1H3
InChIKeyDDKBYHNOSZCCJC-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
4-fluoro-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796483
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
N-[(2-fluorophenyl)methyl]-2-pentoxyaniline
CID 83961637
4-propan-2-yloxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39422587
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline (CID 54796466) is 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline is CCCCCOc1ccccc1CNc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline?
The InChIKey is DDKBYHNOSZCCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-2-3-6-13-21-18-8-5-4-7-15(18)14-20-17-11-9-16(19)10-12-17/h4-5,7-12,20H,2-3,6,13-14H2,1H3.
What are the key properties of 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline?
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline has a molecular weight of 287.38 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline is sourced from PubChem (CID 54796466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).