5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine

C25H28N2O — CID 58479203

IUPAC5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine
SMILESCC1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1
InChIInChI=1S/C25H28N2O/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(13-11-21)28-25-15-22(26)14-23(27)16-25/h6-18H,2-5,26-27H2,1H3
InChIKeyQJGMVJQTFYYLGX-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.60
Rot. Bonds4

About 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine

5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine (PubChem CID 58479203) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine
PubChem CID58479203
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine
SMILESCC1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1
InChIInChI=1S/C25H28N2O/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(13-11-21)28-25-15-22(26)14-23(27)16-25/h6-18H,2-5,26-27H2,1H3
InChIKeyQJGMVJQTFYYLGX-UHFFFAOYSA-N
XLogP6.60
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 147258835
CID 147258835
5-[4-[4-(4-methylphenyl)phenyl]phenoxy]benzene-1,3-diamine
CID 123361799
2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline
CID 143115116
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenoxy]benzene
CID 126651890
1-(4-methylcyclohexyl)-4-phenylbenzene
CID 18720904
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 160990855
1-(cyclopropylmethoxy)-4-(4-methylcyclohexyl)benzene
CID 21137247
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine (CID 58479203) is 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine is CC1CCC(c2ccc(-c3ccc(Oc4cc(N)cc(N)c4)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine?
The InChIKey is QJGMVJQTFYYLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(13-11-21)28-25-15-22(26)14-23(27)16-25/h6-18H,2-5,26-27H2,1H3.
What are the key properties of 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine?
5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine has a molecular weight of 372.51 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 58479203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).