4-(pyrrolidin-1-ylmethyl)aniline

C11H16N2 — CID 776852

IUPAC4-(pyrrolidin-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H16N2/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
InChIKeySFEAIUCOZWDYMJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.86
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)aniline

4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 776852) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)aniline
PubChem CID776852
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-(pyrrolidin-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H16N2/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
InChIKeySFEAIUCOZWDYMJ-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': '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-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)aniline (CID 776852) is 4-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)aniline is Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is SFEAIUCOZWDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9,12H2.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)aniline?
4-(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 4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 776852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).