3-deuterio-2-(1-phenylethyl)aniline

C14H15N — CID 176764913

IUPAC3-deuterio-2-(1-phenylethyl)aniline
SMILES[2H]c1cccc(N)c1C(C)c1ccccc1
InChIInChI=1S/C14H15N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11H,15H2,1H3/i9D
InChIKeyPONACZUQXOYIQJ-QOWOAITPSA-N
MW198.29 g/mol
LogP3.42
Rot. Bonds2

About 3-deuterio-2-(1-phenylethyl)aniline

3-deuterio-2-(1-phenylethyl)aniline (PubChem CID 176764913) has the molecular formula C14H15N and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-deuterio-2-(1-phenylethyl)aniline.

Molecular Properties

Compound Name3-deuterio-2-(1-phenylethyl)aniline
PubChem CID176764913
Molecular FormulaC14H15N
Molecular Weight198.29 g/mol
Exact Mass198.13
IUPAC Name3-deuterio-2-(1-phenylethyl)aniline
SMILES[2H]c1cccc(N)c1C(C)c1ccccc1
InChIInChI=1S/C14H15N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11H,15H2,1H3/i9D
InChIKeyPONACZUQXOYIQJ-QOWOAITPSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.42
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

1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
4-methyl-2,6-bis(1-phenylethyl)aniline;4-methyl-2,6-bis[(1R)-1-phenylethyl]aniline
CID 162252807
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
(1S,2R)-2-(2-aminophenyl)-1-phenylpropan-1-ol
CID 23726159
ethane;methane;1-phenylethylbenzene
CID 143105414
ethanamine;1-phenylethylbenzene
CID 19985218
(1S)-1-(2-aminophenyl)ethanol
CID 12749796
1-(1-phenylethyl)-2-[2-(1-phenylethyl)phenoxy]benzene
CID 69309160
cumene;ethane;1-phenylethylbenzene
CID 158118082

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-(1-phenylethyl)aniline?
The IUPAC name of 3-deuterio-2-(1-phenylethyl)aniline (CID 176764913) is 3-deuterio-2-(1-phenylethyl)aniline.
What is the SMILES notation for 3-deuterio-2-(1-phenylethyl)aniline?
The canonical SMILES for 3-deuterio-2-(1-phenylethyl)aniline is [2H]c1cccc(N)c1C(C)c1ccccc1.
What is the InChIKey of 3-deuterio-2-(1-phenylethyl)aniline?
The InChIKey is PONACZUQXOYIQJ-QOWOAITPSA-N. The full InChI is InChI=1S/C14H15N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11H,15H2,1H3/i9D.
What are the key properties of 3-deuterio-2-(1-phenylethyl)aniline?
3-deuterio-2-(1-phenylethyl)aniline has a molecular weight of 198.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-(1-phenylethyl)aniline is sourced from PubChem (CID 176764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).