N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine

C25H34F2N2 — CID 67042768

IUPACN-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine
SMILESCc1cccc(C)c1C(CNCCCc1c(F)cccc1F)NC1CCCCC1
InChIInChI=1S/C25H34F2N2/c1-18-9-6-10-19(2)25(18)24(29-20-11-4-3-5-12-20)17-28-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28-29H,3-5,8,11-13,16-17H2,1-2H3
InChIKeyVEHUZQCWXRRJBX-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.77
Rot. Bonds9

About N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine

N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine (PubChem CID 67042768) has the molecular formula C25H34F2N2 and a molecular weight of 400.56 g/mol. Its IUPAC name is N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine
PubChem CID67042768
Molecular FormulaC25H34F2N2
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC NameN-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine
SMILESCc1cccc(C)c1C(CNCCCc1c(F)cccc1F)NC1CCCCC1
InChIInChI=1S/C25H34F2N2/c1-18-9-6-10-19(2)25(18)24(29-20-11-4-3-5-12-20)17-28-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28-29H,3-5,8,11-13,16-17H2,1-2H3
InChIKeyVEHUZQCWXRRJBX-UHFFFAOYSA-N
XLogP5.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride
CID 18435049
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
N-cyclopentyl-1-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 65383732
N'-cyclohexyl-N-[(2,6-difluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60980291
N-cyclopentyl-1-(2,3-dimethylphenyl)ethane-1,2-diamine
CID 65382887
N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
CID 23502681
2-(cyclooctylamino)-1-(2,6-difluorophenyl)ethanol
CID 60896945
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine
CID 15552392
N-[1-(2-fluorophenyl)ethyl]cyclooctanamine
CID 43080224
N-[1-(2-fluorophenyl)propan-2-yl]cycloheptanamine
CID 115592320
N-[2-(2-chloro-6-fluorophenyl)ethyl]cyclopentanamine
CID 60984156
2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine?
The IUPAC name of N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine (CID 67042768) is N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine is Cc1cccc(C)c1C(CNCCCc1c(F)cccc1F)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine?
The InChIKey is VEHUZQCWXRRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2/c1-18-9-6-10-19(2)25(18)24(29-20-11-4-3-5-12-20)17-28-16-8-13-21-22(26)14-7-15-23(21)27/h6-7,9-10,14-15,20,24,28-29H,3-5,8,11-13,16-17H2,1-2H3.
What are the key properties of N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine?
N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine has a molecular weight of 400.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 67042768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).