3-[1-(4-propan-2-ylphenyl)ethyl]aniline

C17H21N — CID 118363165

IUPAC3-[1-(4-propan-2-ylphenyl)ethyl]aniline
SMILESCC(C)c1ccc(C(C)c2cccc(N)c2)cc1
InChIInChI=1S/C17H21N/c1-12(2)14-7-9-15(10-8-14)13(3)16-5-4-6-17(18)11-16/h4-13H,18H2,1-3H3
InChIKeyBXSRXWDEVUZYHM-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.54
Rot. Bonds3

About 3-[1-(4-propan-2-ylphenyl)ethyl]aniline

3-[1-(4-propan-2-ylphenyl)ethyl]aniline (PubChem CID 118363165) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[1-(4-propan-2-ylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(4-propan-2-ylphenyl)ethyl]aniline
PubChem CID118363165
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-[1-(4-propan-2-ylphenyl)ethyl]aniline
SMILESCC(C)c1ccc(C(C)c2cccc(N)c2)cc1
InChIInChI=1S/C17H21N/c1-12(2)14-7-9-15(10-8-14)13(3)16-5-4-6-17(18)11-16/h4-13H,18H2,1-3H3
InChIKeyBXSRXWDEVUZYHM-UHFFFAOYSA-N
XLogP4.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-propan-2-ylphenyl)ethyl]aniline?
The IUPAC name of 3-[1-(4-propan-2-ylphenyl)ethyl]aniline (CID 118363165) is 3-[1-(4-propan-2-ylphenyl)ethyl]aniline.
What is the SMILES notation for 3-[1-(4-propan-2-ylphenyl)ethyl]aniline?
The canonical SMILES for 3-[1-(4-propan-2-ylphenyl)ethyl]aniline is CC(C)c1ccc(C(C)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[1-(4-propan-2-ylphenyl)ethyl]aniline?
The InChIKey is BXSRXWDEVUZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-12(2)14-7-9-15(10-8-14)13(3)16-5-4-6-17(18)11-16/h4-13H,18H2,1-3H3.
What are the key properties of 3-[1-(4-propan-2-ylphenyl)ethyl]aniline?
3-[1-(4-propan-2-ylphenyl)ethyl]aniline has a molecular weight of 239.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-propan-2-ylphenyl)ethyl]aniline is sourced from PubChem (CID 118363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).