3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine

C25H36N2O — CID 91306979

IUPAC3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine
SMILESCCCCCCCC1CCC(c2ccc(Oc3ccccc3)c(N)c2N)CC1
InChIInChI=1S/C25H36N2O/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)22-17-18-23(25(27)24(22)26)28-21-11-8-6-9-12-21/h6,8-9,11-12,17-20H,2-5,7,10,13-16,26-27H2,1H3
InChIKeyXZRUZBNWDVAMCJ-UHFFFAOYSA-N
MW380.58 g/mol
LogP7.28
Rot. Bonds9

About 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine

3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine (PubChem CID 91306979) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine.

Molecular Properties

Compound Name3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine
PubChem CID91306979
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine
SMILESCCCCCCCC1CCC(c2ccc(Oc3ccccc3)c(N)c2N)CC1
InChIInChI=1S/C25H36N2O/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)22-17-18-23(25(27)24(22)26)28-21-11-8-6-9-12-21/h6,8-9,11-12,17-20H,2-5,7,10,13-16,26-27H2,1H3
InChIKeyXZRUZBNWDVAMCJ-UHFFFAOYSA-N
XLogP7.28
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 57.28
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-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline
CID 139879951
1-bromo-2-(4-pentylcyclohexyl)benzene
CID 68659349
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine?
The IUPAC name of 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine (CID 91306979) is 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine.
What is the SMILES notation for 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine?
The canonical SMILES for 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine is CCCCCCCC1CCC(c2ccc(Oc3ccccc3)c(N)c2N)CC1.
What is the InChIKey of 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine?
The InChIKey is XZRUZBNWDVAMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-2-3-4-5-7-10-19-13-15-20(16-14-19)22-17-18-23(25(27)24(22)26)28-21-11-8-6-9-12-21/h6,8-9,11-12,17-20H,2-5,7,10,13-16,26-27H2,1H3.
What are the key properties of 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine?
3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine has a molecular weight of 380.58 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine is sourced from PubChem (CID 91306979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).