2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline

C16H26N2 — CID 43682373

IUPAC2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
SMILESCCC(C)CNc1ccc(N2CCCC2)cc1C
InChIInChI=1S/C16H26N2/c1-4-13(2)12-17-16-8-7-15(11-14(16)3)18-9-5-6-10-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyVTMKIXIIPJODPI-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.05
Rot. Bonds5

About 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline

2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline (PubChem CID 43682373) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
PubChem CID43682373
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
SMILESCCC(C)CNc1ccc(N2CCCC2)cc1C
InChIInChI=1S/C16H26N2/c1-4-13(2)12-17-16-8-7-15(11-14(16)3)18-9-5-6-10-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyVTMKIXIIPJODPI-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
CID 43732150
N-(cyclopentylmethyl)-2-methyl-4-pyrrolidin-1-ylaniline
CID 62071393
4-chloro-2-methyl-N-(2-methylbutyl)aniline
CID 43093539
N-(1-cyclopropylpropan-2-yl)-2-methyl-4-pyrrolidin-1-ylaniline
CID 115916530
2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 78775437
N-(2-methyl-4-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 60640535
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994
2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696611
2-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 62748402
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 115688003
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 111452861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline?
The IUPAC name of 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline (CID 43682373) is 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline is CCC(C)CNc1ccc(N2CCCC2)cc1C.
What is the InChIKey of 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline?
The InChIKey is VTMKIXIIPJODPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-13(2)12-17-16-8-7-15(11-14(16)3)18-9-5-6-10-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline?
2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline has a molecular weight of 246.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 43682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).