2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline

C28H49N — CID 19008306

IUPAC2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
SMILESCCCCCCCCNc1ccc(CCC2CCC(CCCCC)CC2)cc1C
InChIInChI=1S/C28H49N/c1-4-6-8-9-10-12-22-29-28-21-20-27(23-24(28)3)19-18-26-16-14-25(15-17-26)13-11-7-5-2/h20-21,23,25-26,29H,4-19,22H2,1-3H3
InChIKeyAROAMDKMPCBBBJ-UHFFFAOYSA-N
MW399.71 g/mol
LogP9.09
Rot. Bonds15

About 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline

2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline (PubChem CID 19008306) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
PubChem CID19008306
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Name2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
SMILESCCCCCCCCNc1ccc(CCC2CCC(CCCCC)CC2)cc1C
InChIInChI=1S/C28H49N/c1-4-6-8-9-10-12-22-29-28-21-20-27(23-24(28)3)19-18-26-16-14-25(15-17-26)13-11-7-5-2/h20-21,23,25-26,29H,4-19,22H2,1-3H3
InChIKeyAROAMDKMPCBBBJ-UHFFFAOYSA-N
XLogP9.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline
CID 19008174
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
2-methyl-1-[3-methyl-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-[2-(4-nonylcyclohexyl)ethyl]benzene
CID 18649509
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781
4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
4-methoxy-2-methyl-N-nonylaniline
CID 63492120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline?
The IUPAC name of 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline (CID 19008306) is 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline.
What is the SMILES notation for 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline?
The canonical SMILES for 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline is CCCCCCCCNc1ccc(CCC2CCC(CCCCC)CC2)cc1C.
What is the InChIKey of 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline?
The InChIKey is AROAMDKMPCBBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N/c1-4-6-8-9-10-12-22-29-28-21-20-27(23-24(28)3)19-18-26-16-14-25(15-17-26)13-11-7-5-2/h20-21,23,25-26,29H,4-19,22H2,1-3H3.
What are the key properties of 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline?
2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline has a molecular weight of 399.71 g/mol, XLogP of 9.09, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline is sourced from PubChem (CID 19008306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).