4-(2-pyrrolidin-1-ylethyl)aniline chloride

C12H18ClN2- — CID 53351676

IUPAC4-(2-pyrrolidin-1-ylethyl)aniline chloride
SMILESNc1ccc(CCN2CCCC2)cc1.[Cl-]
InChIInChI=1S/C12H18N2.ClH/c13-12-5-3-11(4-6-12)7-10-14-8-1-2-9-14;/h3-6H,1-2,7-10,13H2;1H/p-1
InChIKeyVTLQRBAYLNEYPZ-UHFFFAOYSA-M
MW225.74 g/mol
LogP-1.09
Rot. Bonds3

About 4-(2-pyrrolidin-1-ylethyl)aniline chloride

4-(2-pyrrolidin-1-ylethyl)aniline chloride (PubChem CID 53351676) has the molecular formula C12H18ClN2- and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethyl)aniline chloride.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethyl)aniline chloride
PubChem CID53351676
Molecular FormulaC12H18ClN2-
Molecular Weight225.74 g/mol
Exact Mass225.12
IUPAC Name4-(2-pyrrolidin-1-ylethyl)aniline chloride
SMILESNc1ccc(CCN2CCCC2)cc1.[Cl-]
InChIInChI=1S/C12H18N2.ClH/c13-12-5-3-11(4-6-12)7-10-14-8-1-2-9-14;/h3-6H,1-2,7-10,13H2;1H/p-1
InChIKeyVTLQRBAYLNEYPZ-UHFFFAOYSA-M
XLogP-1.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 5-1.09
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-(2-pyrrolidin-1-ylethyl)aniline chloride?
The IUPAC name of 4-(2-pyrrolidin-1-ylethyl)aniline chloride (CID 53351676) is 4-(2-pyrrolidin-1-ylethyl)aniline chloride.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethyl)aniline chloride?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethyl)aniline chloride is Nc1ccc(CCN2CCCC2)cc1.[Cl-].
What is the InChIKey of 4-(2-pyrrolidin-1-ylethyl)aniline chloride?
The InChIKey is VTLQRBAYLNEYPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2.ClH/c13-12-5-3-11(4-6-12)7-10-14-8-1-2-9-14;/h3-6H,1-2,7-10,13H2;1H/p-1.
What are the key properties of 4-(2-pyrrolidin-1-ylethyl)aniline chloride?
4-(2-pyrrolidin-1-ylethyl)aniline chloride has a molecular weight of 225.74 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylethyl)aniline chloride is sourced from PubChem (CID 53351676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).