N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline

C22H31NO — CID 54800428

IUPACN-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
SMILESCCCCCCOc1ccc(CNc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H31NO/c1-4-5-6-9-16-24-20-14-12-19(13-15-20)17-23-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3
InChIKeyVRNFWBCLBZPYBK-UHFFFAOYSA-N
MW325.50 g/mol
LogP6.38
Rot. Bonds10

About N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline

N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline (PubChem CID 54800428) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
PubChem CID54800428
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC NameN-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
SMILESCCCCCCOc1ccc(CNc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H31NO/c1-4-5-6-9-16-24-20-14-12-19(13-15-20)17-23-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3
InChIKeyVRNFWBCLBZPYBK-UHFFFAOYSA-N
XLogP6.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.38
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

N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229
2-(2-ethoxyethoxy)-N-[(4-heptoxyphenyl)methyl]aniline
CID 54801750
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
CID 70560936
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
N-[(4-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 28542068

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline?
The IUPAC name of N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline (CID 54800428) is N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline.
What is the SMILES notation for N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline?
The canonical SMILES for N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline is CCCCCCOc1ccc(CNc2ccccc2C(C)C)cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline?
The InChIKey is VRNFWBCLBZPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-4-5-6-9-16-24-20-14-12-19(13-15-20)17-23-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3.
What are the key properties of N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline?
N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline has a molecular weight of 325.50 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 54800428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).