4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline

C29H35NO3 — CID 54802002

IUPAC4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESc1ccc(OCCOc2ccc(CNc3ccc(OCCC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C29H35NO3/c1-3-7-24(8-4-1)19-20-31-29-17-13-26(14-18-29)30-23-25-11-15-28(16-12-25)33-22-21-32-27-9-5-2-6-10-27/h2,5-6,9-18,24,30H,1,3-4,7-8,19-23H2
InChIKeyVKQHFCFUNNKSOV-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.11
Rot. Bonds12

About 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline

4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54802002) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54802002
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESc1ccc(OCCOc2ccc(CNc3ccc(OCCC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C29H35NO3/c1-3-7-24(8-4-1)19-20-31-29-17-13-26(14-18-29)30-23-25-11-15-28(16-12-25)33-22-21-32-27-9-5-2-6-10-27/h2,5-6,9-18,24,30H,1,3-4,7-8,19-23H2
InChIKeyVKQHFCFUNNKSOV-UHFFFAOYSA-N
XLogP7.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-cyclohexylethoxy)-N-[(4-fluorophenyl)methyl]aniline
CID 54801973
4-(2-cyclohexylethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54801991
N-[[4-(2-phenoxyethoxy)phenyl]methyl]cyclohexanamine
CID 54797686
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
1-N-benzyl-4-N-cyclohexylbenzene-1,4-diamine
CID 154205278
N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 46736287
N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
CID 46736339
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54802002) is 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline is c1ccc(OCCOc2ccc(CNc3ccc(OCCC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is VKQHFCFUNNKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-3-7-24(8-4-1)19-20-31-29-17-13-26(14-18-29)30-23-25-11-15-28(16-12-25)33-22-21-32-27-9-5-2-6-10-27/h2,5-6,9-18,24,30H,1,3-4,7-8,19-23H2.
What are the key properties of 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline?
4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 445.60 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54802002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).