4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline

C16H21N3 — CID 96664622

IUPAC4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
SMILESCC(C)c1ccnc(CCCc2ccc(N)cc2)n1
InChIInChI=1S/C16H21N3/c1-12(2)15-10-11-18-16(19-15)5-3-4-13-6-8-14(17)9-7-13/h6-12H,3-5,17H2,1-2H3
InChIKeyGJPWYKQLUBSIBR-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.36
Rot. Bonds5

About 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline

4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline (PubChem CID 96664622) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
PubChem CID96664622
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
SMILESCC(C)c1ccnc(CCCc2ccc(N)cc2)n1
InChIInChI=1S/C16H21N3/c1-12(2)15-10-11-18-16(19-15)5-3-4-13-6-8-14(17)9-7-13/h6-12H,3-5,17H2,1-2H3
InChIKeyGJPWYKQLUBSIBR-UHFFFAOYSA-N
XLogP3.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-(4-propan-2-ylpyrimidin-2-yl)ethyl]aniline
CID 98019806
1-(4-propan-2-ylpyrimidin-2-yl)propan-2-amine
CID 63318928
ethane;2-ethyl-4-propan-2-ylpyrimidine
CID 154681512
4-[3-(4,6-dimethylpyrimidin-2-yl)propyl]aniline
CID 82477601
3-[(4-propan-2-ylpyrimidin-2-yl)methoxy]aniline
CID 82478145
ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
CID 165133315
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
4-[3-(1,2,4-benzotriazin-3-yl)propyl]aniline
CID 82486367
N-[(4-propan-2-ylpyrimidin-2-yl)methyl]ethanamine
CID 63318725
4-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]aniline
CID 82481825
2-[4-(dimethoxymethyl)pyrimidin-2-yl]ethanamine
CID 55262615
4-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline?
The IUPAC name of 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline (CID 96664622) is 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline?
The canonical SMILES for 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline is CC(C)c1ccnc(CCCc2ccc(N)cc2)n1.
What is the InChIKey of 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline?
The InChIKey is GJPWYKQLUBSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12(2)15-10-11-18-16(19-15)5-3-4-13-6-8-14(17)9-7-13/h6-12H,3-5,17H2,1-2H3.
What are the key properties of 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline?
4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline has a molecular weight of 255.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline is sourced from PubChem (CID 96664622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).