2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline

C26H38Cl2N2O — CID 142777289

IUPAC2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline
SMILESCC(C)(CCCCc1ccc(Cl)cc1N)OC(C)(C)CCCCc1ccc(Cl)cc1N
InChIInChI=1S/C26H38Cl2N2O/c1-25(2,15-7-5-9-19-11-13-21(27)17-23(19)29)31-26(3,4)16-8-6-10-20-12-14-22(28)18-24(20)30/h11-14,17-18H,5-10,15-16,29-30H2,1-4H3
InChIKeyYVEWIRHGJSDWFW-UHFFFAOYSA-N
MW465.51 g/mol
LogP7.86
Rot. Bonds12

About 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline

2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline (PubChem CID 142777289) has the molecular formula C26H38Cl2N2O and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline
PubChem CID142777289
Molecular FormulaC26H38Cl2N2O
Molecular Weight465.51 g/mol
Exact Mass464.24
IUPAC Name2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline
SMILESCC(C)(CCCCc1ccc(Cl)cc1N)OC(C)(C)CCCCc1ccc(Cl)cc1N
InChIInChI=1S/C26H38Cl2N2O/c1-25(2,15-7-5-9-19-11-13-21(27)17-23(19)29)31-26(3,4)16-8-6-10-20-12-14-22(28)18-24(20)30/h11-14,17-18H,5-10,15-16,29-30H2,1-4H3
InChIKeyYVEWIRHGJSDWFW-UHFFFAOYSA-N
XLogP7.86
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 57.86
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

5-chloro-2-dodecylaniline
CID 139793979
6-(2-amino-4-chlorophenyl)hexyl acetate
CID 173011467
2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
CID 10783688
5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
CID 82955578
N-tert-butyl-5-(2,4-dichlorophenyl)pentan-1-amine
CID 65305971
1-(2-amino-4-chlorophenyl)propan-2-one
CID 118813133
5-chloro-2-(2-methylprop-2-enyl)aniline
CID 130018936
4-(4-chloro-2-methylphenyl)butan-1-amine
CID 82282107
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115134471
(2R)-1-(2-amino-4-chlorophenyl)butan-2-ol
CID 67017142

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline?
The IUPAC name of 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline (CID 142777289) is 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline.
What is the SMILES notation for 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline?
The canonical SMILES for 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline is CC(C)(CCCCc1ccc(Cl)cc1N)OC(C)(C)CCCCc1ccc(Cl)cc1N.
What is the InChIKey of 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline?
The InChIKey is YVEWIRHGJSDWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38Cl2N2O/c1-25(2,15-7-5-9-19-11-13-21(27)17-23(19)29)31-26(3,4)16-8-6-10-20-12-14-22(28)18-24(20)30/h11-14,17-18H,5-10,15-16,29-30H2,1-4H3.
What are the key properties of 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline?
2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline has a molecular weight of 465.51 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(2-amino-4-chlorophenyl)-2-methylhexan-2-yl]oxy-5-methylhexyl]-5-chloroaniline is sourced from PubChem (CID 142777289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).