N-(2,2-dimethylbutyl)-4-phenoxyaniline

C18H23NO — CID 168720380

IUPACN-(2,2-dimethylbutyl)-4-phenoxyaniline
SMILESCCC(C)(C)CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H23NO/c1-4-18(2,3)14-19-15-10-12-17(13-11-15)20-16-8-6-5-7-9-16/h5-13,19H,4,14H2,1-3H3
InChIKeyQGTPTYHAHZDCRL-UHFFFAOYSA-N
MW269.39 g/mol
LogP5.33
Rot. Bonds6

About N-(2,2-dimethylbutyl)-4-phenoxyaniline

N-(2,2-dimethylbutyl)-4-phenoxyaniline (PubChem CID 168720380) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4-phenoxyaniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4-phenoxyaniline
PubChem CID168720380
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-(2,2-dimethylbutyl)-4-phenoxyaniline
SMILESCCC(C)(C)CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H23NO/c1-4-18(2,3)14-19-15-10-12-17(13-11-15)20-16-8-6-5-7-9-16/h5-13,19H,4,14H2,1-3H3
InChIKeyQGTPTYHAHZDCRL-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-4-phenoxyaniline
CID 4712110
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
CID 123620932
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
ethane;phenoxybenzene;propane
CID 90923491
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453
N-(3-methylbut-3-enyl)-4-phenoxyaniline
CID 114471890
phenoxybenzene;propane-2,2-diol
CID 174556232
2-methyl-2-(4-phenoxyphenoxy)butan-1-amine
CID 62354841
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4-phenoxyaniline?
The IUPAC name of N-(2,2-dimethylbutyl)-4-phenoxyaniline (CID 168720380) is N-(2,2-dimethylbutyl)-4-phenoxyaniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4-phenoxyaniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-4-phenoxyaniline is CCC(C)(C)CNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(2,2-dimethylbutyl)-4-phenoxyaniline?
The InChIKey is QGTPTYHAHZDCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-4-18(2,3)14-19-15-10-12-17(13-11-15)20-16-8-6-5-7-9-16/h5-13,19H,4,14H2,1-3H3.
What are the key properties of N-(2,2-dimethylbutyl)-4-phenoxyaniline?
N-(2,2-dimethylbutyl)-4-phenoxyaniline has a molecular weight of 269.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-4-phenoxyaniline is sourced from PubChem (CID 168720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).