N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline

C27H33N3 — CID 71322290

IUPACN-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline
SMILESCCCCCCN(C)c1ccc(/N=N/c2ccc(CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H33N3/c1-3-4-5-9-22-30(2)27-20-18-26(19-21-27)29-28-25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h6-8,10-11,14-21H,3-5,9,12-13,22H2,1-2H3/b29-28+
InChIKeyMAMUSDZYYMOMFM-ZQHSETAFSA-N
MW399.58 g/mol
LogP7.90
Rot. Bonds11

About N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline

N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline (PubChem CID 71322290) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline
PubChem CID71322290
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC NameN-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline
SMILESCCCCCCN(C)c1ccc(/N=N/c2ccc(CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H33N3/c1-3-4-5-9-22-30(2)27-20-18-26(19-21-27)29-28-25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h6-8,10-11,14-21H,3-5,9,12-13,22H2,1-2H3/b29-28+
InChIKeyMAMUSDZYYMOMFM-ZQHSETAFSA-N
XLogP7.90
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
N-heptyl-N-methylaniline
CID 54015540
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N-benzyl-N-methyl-4-[[4-(pentyldiazenyl)phenyl]diazenyl]aniline
CID 87500130
N,4-dibutyl-N-methylaniline
CID 118183375
bis(4-decylphenyl)diazene
CID 71359462
N-methyl-N-(3-phenylpropyl)decan-1-amine;hydrochloride
CID 174059369
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
CID 141327378
N-dodecyl-N-methylaniline;pyridine
CID 22157792
4-N-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 28894846

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline?
The IUPAC name of N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline (CID 71322290) is N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline.
What is the SMILES notation for N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline?
The canonical SMILES for N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline is CCCCCCN(C)c1ccc(/N=N/c2ccc(CCc3ccccc3)cc2)cc1.
What is the InChIKey of N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline?
The InChIKey is MAMUSDZYYMOMFM-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H33N3/c1-3-4-5-9-22-30(2)27-20-18-26(19-21-27)29-28-25-16-14-24(15-17-25)13-12-23-10-7-6-8-11-23/h6-8,10-11,14-21H,3-5,9,12-13,22H2,1-2H3/b29-28+.
What are the key properties of N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline?
N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline has a molecular weight of 399.58 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline is sourced from PubChem (CID 71322290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).