4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine

C24H34N2O — CID 58289319

IUPAC4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
SMILESCCCCCC1CCC(c2ccc(OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C24H34N2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)27-17-21-10-13-22(25)16-24(21)26/h10-16,18-19H,2-9,17,25-26H2,1H3
InChIKeyUPSPADNFYYPZPS-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.28
Rot. Bonds8

About 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine

4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine (PubChem CID 58289319) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
PubChem CID58289319
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
SMILESCCCCCC1CCC(c2ccc(OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C24H34N2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)27-17-21-10-13-22(25)16-24(21)26/h10-16,18-19H,2-9,17,25-26H2,1H3
InChIKeyUPSPADNFYYPZPS-UHFFFAOYSA-N
XLogP6.28
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine?
The IUPAC name of 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine (CID 58289319) is 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine?
The canonical SMILES for 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine is CCCCCC1CCC(c2ccc(OCc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine?
The InChIKey is UPSPADNFYYPZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)27-17-21-10-13-22(25)16-24(21)26/h10-16,18-19H,2-9,17,25-26H2,1H3.
What are the key properties of 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine?
4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine has a molecular weight of 366.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine is sourced from PubChem (CID 58289319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).