3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline

C15H22N2 — CID 142695808

IUPAC3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline
SMILESCC(C)(C)c1cc(N)cc(CN2C=CCC2)c1
InChIInChI=1S/C15H22N2/c1-15(2,3)13-8-12(9-14(16)10-13)11-17-6-4-5-7-17/h4,6,8-10H,5,7,11,16H2,1-3H3
InChIKeyDYQVRBGJJALWGY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.29
Rot. Bonds2

About 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline

3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline (PubChem CID 142695808) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline
PubChem CID142695808
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline
SMILESCC(C)(C)c1cc(N)cc(CN2C=CCC2)c1
InChIInChI=1S/C15H22N2/c1-15(2,3)13-8-12(9-14(16)10-13)11-17-6-4-5-7-17/h4,6,8-10H,5,7,11,16H2,1-3H3
InChIKeyDYQVRBGJJALWGY-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline?
The IUPAC name of 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline (CID 142695808) is 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline.
What is the SMILES notation for 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline?
The canonical SMILES for 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline is CC(C)(C)c1cc(N)cc(CN2C=CCC2)c1.
What is the InChIKey of 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline?
The InChIKey is DYQVRBGJJALWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-15(2,3)13-8-12(9-14(16)10-13)11-17-6-4-5-7-17/h4,6,8-10H,5,7,11,16H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline?
3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline has a molecular weight of 230.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2,3-dihydropyrrol-1-ylmethyl)aniline is sourced from PubChem (CID 142695808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).