4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline

C16H26N2 — CID 113417575

IUPAC4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
SMILESCC(C)C1CCN(CCCc2ccc(N)cc2)C1
InChIInChI=1S/C16H26N2/c1-13(2)15-9-11-18(12-15)10-3-4-14-5-7-16(17)8-6-14/h5-8,13,15H,3-4,9-12,17H2,1-2H3
InChIKeyLTJPGIGRHQJMMY-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.18
Rot. Bonds5

About 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline

4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline (PubChem CID 113417575) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
PubChem CID113417575
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
SMILESCC(C)C1CCN(CCCc2ccc(N)cc2)C1
InChIInChI=1S/C16H26N2/c1-13(2)15-9-11-18(12-15)10-3-4-14-5-7-16(17)8-6-14/h5-8,13,15H,3-4,9-12,17H2,1-2H3
InChIKeyLTJPGIGRHQJMMY-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
CID 107274590
4-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]aniline
CID 115342057
4-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]aniline
CID 115342194
4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
CID 103533938
4-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
1-[2-(4-aminophenyl)ethyl]pyrrolidin-3-ol
CID 62941498
1-[4-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]phenoxy]ethanol
CID 143934977
4-phenyl-1-(3-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 114929839
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
(3R)-1-[3-(4-chlorophenyl)propyl]-N-methylpyrrolidin-3-amine
CID 58688933
5-[3-(4-methylpiperidin-1-yl)propyl]-2-propan-2-yloxyaniline
CID 82070796
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline?
The IUPAC name of 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline (CID 113417575) is 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline?
The canonical SMILES for 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline is CC(C)C1CCN(CCCc2ccc(N)cc2)C1.
What is the InChIKey of 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline?
The InChIKey is LTJPGIGRHQJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)15-9-11-18(12-15)10-3-4-14-5-7-16(17)8-6-14/h5-8,13,15H,3-4,9-12,17H2,1-2H3.
What are the key properties of 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline?
4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline has a molecular weight of 246.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline is sourced from PubChem (CID 113417575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).