4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride

C12H19ClN2 — CID 24746770

IUPAC4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(CCN2CCCC2)cc1
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
InChIKeyVTLQRBAYLNEYPZ-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.33
Rot. Bonds3

About 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride

4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride (PubChem CID 24746770) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
PubChem CID24746770
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(CCN2CCCC2)cc1
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
InChIKeyVTLQRBAYLNEYPZ-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.33
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;hydrochloride?
The IUPAC name of 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride (CID 24746770) is 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride is Cl.Nc1ccc(CCN2CCCC2)cc1.
What is the InChIKey of 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
The InChIKey is VTLQRBAYLNEYPZ-UHFFFAOYSA-N. 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.
What are the key properties of 4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
4-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride has a molecular weight of 226.75 g/mol, XLogP of 2.33, 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;hydrochloride is sourced from PubChem (CID 24746770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).