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

C21H29NO — CID 54798890

IUPAC4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
SMILESCCCCCCOc1ccc(NCCc2ccccc2C)cc1
InChIInChI=1S/C21H29NO/c1-3-4-5-8-17-23-21-13-11-20(12-14-21)22-16-15-19-10-7-6-9-18(19)2/h6-7,9-14,22H,3-5,8,15-17H2,1-2H3
InChIKeyFWZHUYIPQSEAGB-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.61
Rot. Bonds10

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

4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline (PubChem CID 54798890) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
PubChem CID54798890
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
SMILESCCCCCCOc1ccc(NCCc2ccccc2C)cc1
InChIInChI=1S/C21H29NO/c1-3-4-5-8-17-23-21-13-11-20(12-14-21)22-16-15-19-10-7-6-9-18(19)2/h6-7,9-14,22H,3-5,8,15-17H2,1-2H3
InChIKeyFWZHUYIPQSEAGB-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.61
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-methylphenyl)methyl]aniline
CID 54798876
N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54810064
1-(4-hexoxyphenyl)-N-[2-(2-methylphenyl)ethyl]propan-1-amine
CID 54807525
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
N-[2-(2-methylphenyl)ethyl]-3-propoxyaniline
CID 54800496
N-[2-(2-methylphenyl)ethyl]-4-propan-2-yloxyaniline
CID 54799793
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512
4-butoxy-N-butylaniline
CID 15112153
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline?
The IUPAC name of 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline (CID 54798890) is 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline.
What is the SMILES notation for 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline?
The canonical SMILES for 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline is CCCCCCOc1ccc(NCCc2ccccc2C)cc1.
What is the InChIKey of 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline?
The InChIKey is FWZHUYIPQSEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-4-5-8-17-23-21-13-11-20(12-14-21)22-16-15-19-10-7-6-9-18(19)2/h6-7,9-14,22H,3-5,8,15-17H2,1-2H3.
What are the key properties of 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline?
4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline has a molecular weight of 311.47 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline is sourced from PubChem (CID 54798890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).