2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline

C15H17N — CID 118944078

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(C(C)C)c2N)c([2H])c1[2H]
InChIInChI=1S/C15H17N/c1-11(2)13-9-6-10-14(15(13)16)12-7-4-3-5-8-12/h3-11H,16H2,1-2H3/i3D,4D,5D,7D,8D
InChIKeyRXZQLKDARHYURB-LOOCXSPQSA-N
MW216.34 g/mol
LogP4.06
Rot. Bonds2

About 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline

2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline (PubChem CID 118944078) has the molecular formula C15H17N and a molecular weight of 216.34 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline
PubChem CID118944078
Molecular FormulaC15H17N
Molecular Weight216.34 g/mol
Exact Mass216.17
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(C(C)C)c2N)c([2H])c1[2H]
InChIInChI=1S/C15H17N/c1-11(2)13-9-6-10-14(15(13)16)12-7-4-3-5-8-12/h3-11H,16H2,1-2H3/i3D,4D,5D,7D,8D
InChIKeyRXZQLKDARHYURB-LOOCXSPQSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylphenyl]imidazole
CID 118944080
4,5-diamino-6-(2-amino-3-propan-2-ylphenyl)benzene-1,2,3-triol
CID 123403323
2-methyl-6-propan-2-ylaniline
CID 162117439
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
2-chloro-6-propan-2-ylaniline
CID 18981698
2-(2-amino-3-phenylphenyl)propanoic acid
CID 68810052
1-N,1-N-dimethyl-3-propan-2-ylbenzene-1,2-diamine
CID 131190038
1-N-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 66917218
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 169001736
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
2-amino-3-propan-2-ylbenzenesulfonamide
CID 67063379
1-[4-[4-[2,3-di(propan-2-yl)phenyl]phenyl]phenyl]-2,3-di(propan-2-yl)benzene
CID 91401527

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline (CID 118944078) is 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline is [2H]c1c([2H])c([2H])c(-c2cccc(C(C)C)c2N)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline?
The InChIKey is RXZQLKDARHYURB-LOOCXSPQSA-N. The full InChI is InChI=1S/C15H17N/c1-11(2)13-9-6-10-14(15(13)16)12-7-4-3-5-8-12/h3-11H,16H2,1-2H3/i3D,4D,5D,7D,8D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline?
2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline has a molecular weight of 216.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline is sourced from PubChem (CID 118944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).