4-[(1-methylpyrrolidin-2-yl)methyl]aniline

C12H18N2 — CID 13186904

IUPAC4-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2/c1-14-8-2-3-12(14)9-10-4-6-11(13)7-5-10/h4-7,12H,2-3,8-9,13H2,1H3
InChIKeyVDSNKERDALCECS-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.91
Rot. Bonds2

About 4-[(1-methylpyrrolidin-2-yl)methyl]aniline

4-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 13186904) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID13186904
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name4-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1Cc1ccc(N)cc1
InChIInChI=1S/C12H18N2/c1-14-8-2-3-12(14)9-10-4-6-11(13)7-5-10/h4-7,12H,2-3,8-9,13H2,1H3
InChIKeyVDSNKERDALCECS-UHFFFAOYSA-N
XLogP1.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 4-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 13186904) is 4-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 4-[(1-methylpyrrolidin-2-yl)methyl]aniline is CN1CCCC1Cc1ccc(N)cc1.
What is the InChIKey of 4-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is VDSNKERDALCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-14-8-2-3-12(14)9-10-4-6-11(13)7-5-10/h4-7,12H,2-3,8-9,13H2,1H3.
What are the key properties of 4-[(1-methylpyrrolidin-2-yl)methyl]aniline?
4-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 190.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 13186904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).