4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline

C14H22N2 — CID 66519039

IUPAC4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline
SMILESCC(C)(C)c1ccc(N)c([C@@H]2CCCN2)c1
InChIInChI=1S/C14H22N2/c1-14(2,3)10-6-7-12(15)11(9-10)13-5-4-8-16-13/h6-7,9,13,16H,4-5,8,15H2,1-3H3/t13-/m0/s1
InChIKeyINHSKORUOWLDNY-ZDUSSCGKSA-N
MW218.34 g/mol
LogP2.99
Rot. Bonds1

About 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline

4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline (PubChem CID 66519039) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline.

Molecular Properties

Compound Name4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline
PubChem CID66519039
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline
SMILESCC(C)(C)c1ccc(N)c([C@@H]2CCCN2)c1
InChIInChI=1S/C14H22N2/c1-14(2,3)10-6-7-12(15)11(9-10)13-5-4-8-16-13/h6-7,9,13,16H,4-5,8,15H2,1-3H3/t13-/m0/s1
InChIKeyINHSKORUOWLDNY-ZDUSSCGKSA-N
XLogP2.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyrrolidin-2-ylaniline;dihydrochloride
CID 66519278
(2S)-2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 66519435
2,3-dichloro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66519208
2-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine
CID 103693387
(2R)-2-[2,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171196002
2-(4-tert-butylphenyl)piperidine
CID 4137790
2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidine
CID 77131939
4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2-(2-tert-butyl-5-ethylphenyl)pyrrolidine
CID 146753691
4-methoxy-3-[(2R)-pyrrolidin-2-yl]aniline
CID 66518354
(2R)-2-[2,4-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171196029
2-piperidin-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117467895

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline?
The IUPAC name of 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline (CID 66519039) is 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline.
What is the SMILES notation for 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline?
The canonical SMILES for 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline is CC(C)(C)c1ccc(N)c([C@@H]2CCCN2)c1.
What is the InChIKey of 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline?
The InChIKey is INHSKORUOWLDNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2/c1-14(2,3)10-6-7-12(15)11(9-10)13-5-4-8-16-13/h6-7,9,13,16H,4-5,8,15H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline?
4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline has a molecular weight of 218.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2S)-pyrrolidin-2-yl]aniline is sourced from PubChem (CID 66519039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).