N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline

C24H33NO — CID 70632981

IUPACN-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline
SMILESCCCCN(c1ccccc1)C(C)Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H33NO/c1-3-4-19-25(23-13-9-6-10-14-23)20(2)26-24-17-15-22(16-18-24)21-11-7-5-8-12-21/h6,9-10,13-18,20-21H,3-5,7-8,11-12,19H2,1-2H3
InChIKeyXMQYBWPBVBZXOL-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.77
Rot. Bonds8

About N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline

N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline (PubChem CID 70632981) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline.

Molecular Properties

Compound NameN-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline
PubChem CID70632981
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline
SMILESCCCCN(c1ccccc1)C(C)Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H33NO/c1-3-4-19-25(23-13-9-6-10-14-23)20(2)26-24-17-15-22(16-18-24)21-11-7-5-8-12-21/h6,9-10,13-18,20-21H,3-5,7-8,11-12,19H2,1-2H3
InChIKeyXMQYBWPBVBZXOL-UHFFFAOYSA-N
XLogP6.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline?
The IUPAC name of N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline (CID 70632981) is N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline.
What is the SMILES notation for N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline?
The canonical SMILES for N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline is CCCCN(c1ccccc1)C(C)Oc1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline?
The InChIKey is XMQYBWPBVBZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-3-4-19-25(23-13-9-6-10-14-23)20(2)26-24-17-15-22(16-18-24)21-11-7-5-8-12-21/h6,9-10,13-18,20-21H,3-5,7-8,11-12,19H2,1-2H3.
What are the key properties of N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline?
N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline has a molecular weight of 351.53 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline is sourced from PubChem (CID 70632981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).