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

C22H31NO2 — CID 54799867

IUPACN-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCCCCCOc1ccccc1CNc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-4-5-6-9-16-24-22-11-8-7-10-19(22)17-23-20-12-14-21(15-13-20)25-18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3
InChIKeyOBQAWBDSRTWHEU-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.05
Rot. Bonds11

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

N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 54799867) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID54799867
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCCCCCOc1ccccc1CNc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-4-5-6-9-16-24-22-11-8-7-10-19(22)17-23-20-12-14-21(15-13-20)25-18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3
InChIKeyOBQAWBDSRTWHEU-UHFFFAOYSA-N
XLogP6.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-yloxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39422587
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
N-(4-hexoxyphenyl)-N'-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808028
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline (CID 54799867) is N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline is CCCCCCOc1ccccc1CNc1ccc(OC(C)C)cc1.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is OBQAWBDSRTWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-5-6-9-16-24-22-11-8-7-10-19(22)17-23-20-12-14-21(15-13-20)25-18(2)3/h7-8,10-15,18,23H,4-6,9,16-17H2,1-3H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline?
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 341.50 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 54799867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).