4-(4-phenylbutoxymethyl)aniline

C17H21NO — CID 114332885

IUPAC4-(4-phenylbutoxymethyl)aniline
SMILESNc1ccc(COCCCCc2ccccc2)cc1
InChIInChI=1S/C17H21NO/c18-17-11-9-16(10-12-17)14-19-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14,18H2
InChIKeyDZEIOKZRSMXJDO-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.81
Rot. Bonds7

About 4-(4-phenylbutoxymethyl)aniline

4-(4-phenylbutoxymethyl)aniline (PubChem CID 114332885) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(4-phenylbutoxymethyl)aniline.

Molecular Properties

Compound Name4-(4-phenylbutoxymethyl)aniline
PubChem CID114332885
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-(4-phenylbutoxymethyl)aniline
SMILESNc1ccc(COCCCCc2ccccc2)cc1
InChIInChI=1S/C17H21NO/c18-17-11-9-16(10-12-17)14-19-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14,18H2
InChIKeyDZEIOKZRSMXJDO-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(phenylmethoxymethyl)aniline
CID 11701294
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-(4-aminophenyl)-N-(4-phenylmethoxybutyl)acetamide
CID 119763496
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-(6-phenylhexoxymethyl)phenol
CID 67178479
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
2-bromo-5-(3-phenylpropoxymethyl)aniline
CID 115557539
4-(3-ethoxypropoxymethyl)aniline
CID 65176442
4-[4-(3-phenylpropyl)phenoxy]aniline
CID 123730632
4-[12-(2-methoxyethoxy)dodecyl]aniline
CID 163574819
4-phenylmethoxybutylhydrazine
CID 59281408

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutoxymethyl)aniline?
The IUPAC name of 4-(4-phenylbutoxymethyl)aniline (CID 114332885) is 4-(4-phenylbutoxymethyl)aniline.
What is the SMILES notation for 4-(4-phenylbutoxymethyl)aniline?
The canonical SMILES for 4-(4-phenylbutoxymethyl)aniline is Nc1ccc(COCCCCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylbutoxymethyl)aniline?
The InChIKey is DZEIOKZRSMXJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c18-17-11-9-16(10-12-17)14-19-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14,18H2.
What are the key properties of 4-(4-phenylbutoxymethyl)aniline?
4-(4-phenylbutoxymethyl)aniline has a molecular weight of 255.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutoxymethyl)aniline is sourced from PubChem (CID 114332885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).