3-(pyrrolidin-1-ylmethyl)aniline

C11H16N2 — CID 1096407

IUPAC3-(pyrrolidin-1-ylmethyl)aniline
SMILESNc1cccc(CN2CCCC2)c1
InChIInChI=1S/C11H16N2/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
InChIKeyRZDBCURLSQNEAD-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.86
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)aniline

3-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 1096407) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)aniline
PubChem CID1096407
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-(pyrrolidin-1-ylmethyl)aniline
SMILESNc1cccc(CN2CCCC2)c1
InChIInChI=1S/C11H16N2/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
InChIKeyRZDBCURLSQNEAD-UHFFFAOYSA-N
XLogP1.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.86
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-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)aniline (CID 1096407) is 3-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)aniline is Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is RZDBCURLSQNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)aniline?
3-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 176.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 1096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).