4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline

C14H23N3 — CID 68975851

IUPAC4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
SMILESCc1cc(N2CCC(CN(C)C)C2)ccc1N
InChIInChI=1S/C14H23N3/c1-11-8-13(4-5-14(11)15)17-7-6-12(10-17)9-16(2)3/h4-5,8,12H,6-7,9-10,15H2,1-3H3
InChIKeyDJOWJUQHZIESJZ-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.97
Rot. Bonds3

About 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline

4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline (PubChem CID 68975851) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
PubChem CID68975851
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
SMILESCc1cc(N2CCC(CN(C)C)C2)ccc1N
InChIInChI=1S/C14H23N3/c1-11-8-13(4-5-14(11)15)17-7-6-12(10-17)9-16(2)3/h4-5,8,12H,6-7,9-10,15H2,1-3H3
InChIKeyDJOWJUQHZIESJZ-UHFFFAOYSA-N
XLogP1.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline?
The IUPAC name of 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline (CID 68975851) is 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline is Cc1cc(N2CCC(CN(C)C)C2)ccc1N.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline?
The InChIKey is DJOWJUQHZIESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11-8-13(4-5-14(11)15)17-7-6-12(10-17)9-16(2)3/h4-5,8,12H,6-7,9-10,15H2,1-3H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline?
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline has a molecular weight of 233.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline is sourced from PubChem (CID 68975851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).