4-(3,3-dimethyl-2-phenyloctyl)aniline

C22H31N — CID 67687244

IUPAC4-(3,3-dimethyl-2-phenyloctyl)aniline
SMILESCCCCCC(C)(C)C(Cc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C22H31N/c1-4-5-9-16-22(2,3)21(19-10-7-6-8-11-19)17-18-12-14-20(23)15-13-18/h6-8,10-15,21H,4-5,9,16-17,23H2,1-3H3
InChIKeyNZTGTCWDIJWLKU-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.20
Rot. Bonds8

About 4-(3,3-dimethyl-2-phenyloctyl)aniline

4-(3,3-dimethyl-2-phenyloctyl)aniline (PubChem CID 67687244) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-phenyloctyl)aniline.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-phenyloctyl)aniline
PubChem CID67687244
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name4-(3,3-dimethyl-2-phenyloctyl)aniline
SMILESCCCCCC(C)(C)C(Cc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C22H31N/c1-4-5-9-16-22(2,3)21(19-10-7-6-8-11-19)17-18-12-14-20(23)15-13-18/h6-8,10-15,21H,4-5,9,16-17,23H2,1-3H3
InChIKeyNZTGTCWDIJWLKU-UHFFFAOYSA-N
XLogP6.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-1-phenylheptan-3-yl)benzene
CID 173376871
8-(1-phenylpropyl)pentadecan-8-ol
CID 134906373
4-[3-(4-aminophenyl)-2-phenylpropyl]aniline
CID 175589044
4-(2-hexyldecyl)aniline
CID 68751283
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]heptan-2-yl]phenyl]methyl]aniline
CID 22316079
4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline
CID 22920012
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]nonyl]phenyl]dodecyl]aniline
CID 22920744
4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline
CID 22919815
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline
CID 22919630
4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline
CID 22919067
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842
4-[1-[4-[2-[4-[1-(4-aminophenyl)decyl]phenyl]nonyl]phenyl]decyl]aniline
CID 22920117

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-phenyloctyl)aniline?
The IUPAC name of 4-(3,3-dimethyl-2-phenyloctyl)aniline (CID 67687244) is 4-(3,3-dimethyl-2-phenyloctyl)aniline.
What is the SMILES notation for 4-(3,3-dimethyl-2-phenyloctyl)aniline?
The canonical SMILES for 4-(3,3-dimethyl-2-phenyloctyl)aniline is CCCCCC(C)(C)C(Cc1ccc(N)cc1)c1ccccc1.
What is the InChIKey of 4-(3,3-dimethyl-2-phenyloctyl)aniline?
The InChIKey is NZTGTCWDIJWLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-4-5-9-16-22(2,3)21(19-10-7-6-8-11-19)17-18-12-14-20(23)15-13-18/h6-8,10-15,21H,4-5,9,16-17,23H2,1-3H3.
What are the key properties of 4-(3,3-dimethyl-2-phenyloctyl)aniline?
4-(3,3-dimethyl-2-phenyloctyl)aniline has a molecular weight of 309.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-phenyloctyl)aniline is sourced from PubChem (CID 67687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).