4-hexoxy-N-[(2-methylphenyl)methyl]aniline

C20H27NO — CID 54798876

IUPAC4-hexoxy-N-[(2-methylphenyl)methyl]aniline
SMILESCCCCCCOc1ccc(NCc2ccccc2C)cc1
InChIInChI=1S/C20H27NO/c1-3-4-5-8-15-22-20-13-11-19(12-14-20)21-16-18-10-7-6-9-17(18)2/h6-7,9-14,21H,3-5,8,15-16H2,1-2H3
InChIKeyHZRMGYNIRXCYFW-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.57
Rot. Bonds9

About 4-hexoxy-N-[(2-methylphenyl)methyl]aniline

4-hexoxy-N-[(2-methylphenyl)methyl]aniline (PubChem CID 54798876) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-hexoxy-N-[(2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-hexoxy-N-[(2-methylphenyl)methyl]aniline
PubChem CID54798876
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-hexoxy-N-[(2-methylphenyl)methyl]aniline
SMILESCCCCCCOc1ccc(NCc2ccccc2C)cc1
InChIInChI=1S/C20H27NO/c1-3-4-5-8-15-22-20-13-11-19(12-14-20)21-16-18-10-7-6-9-17(18)2/h6-7,9-14,21H,3-5,8,15-16H2,1-2H3
InChIKeyHZRMGYNIRXCYFW-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54798890
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54810064
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[(2-methylphenyl)methyl]aniline?
The IUPAC name of 4-hexoxy-N-[(2-methylphenyl)methyl]aniline (CID 54798876) is 4-hexoxy-N-[(2-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-hexoxy-N-[(2-methylphenyl)methyl]aniline?
The canonical SMILES for 4-hexoxy-N-[(2-methylphenyl)methyl]aniline is CCCCCCOc1ccc(NCc2ccccc2C)cc1.
What is the InChIKey of 4-hexoxy-N-[(2-methylphenyl)methyl]aniline?
The InChIKey is HZRMGYNIRXCYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-3-4-5-8-15-22-20-13-11-19(12-14-20)21-16-18-10-7-6-9-17(18)2/h6-7,9-14,21H,3-5,8,15-16H2,1-2H3.
What are the key properties of 4-hexoxy-N-[(2-methylphenyl)methyl]aniline?
4-hexoxy-N-[(2-methylphenyl)methyl]aniline has a molecular weight of 297.44 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[(2-methylphenyl)methyl]aniline is sourced from PubChem (CID 54798876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).