4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline

C12H17ClN2 — CID 105482713

IUPAC4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCN1CCC(Cc2cc(Cl)ccc2N)C1
InChIInChI=1S/C12H17ClN2/c1-15-5-4-9(8-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9H,4-6,8,14H2,1H3
InChIKeyGAMRKSSUSDWICG-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.42
Rot. Bonds2

About 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline

4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline (PubChem CID 105482713) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline
PubChem CID105482713
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCN1CCC(Cc2cc(Cl)ccc2N)C1
InChIInChI=1S/C12H17ClN2/c1-15-5-4-9(8-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9H,4-6,8,14H2,1H3
InChIKeyGAMRKSSUSDWICG-UHFFFAOYSA-N
XLogP2.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.42
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 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline (CID 105482713) is 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline is CN1CCC(Cc2cc(Cl)ccc2N)C1.
What is the InChIKey of 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The InChIKey is GAMRKSSUSDWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-15-5-4-9(8-15)6-10-7-11(13)2-3-12(10)14/h2-3,7,9H,4-6,8,14H2,1H3.
What are the key properties of 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline?
4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline has a molecular weight of 224.73 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline is sourced from PubChem (CID 105482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).