[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine

C14H21ClN2 — CID 83227050

IUPAC[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
SMILESCCC1CCC(C)N1c1cc(Cl)ccc1CN
InChIInChI=1S/C14H21ClN2/c1-3-13-7-4-10(2)17(13)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3
InChIKeyBQLTXOGFKFJUOP-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.57
Rot. Bonds3

About [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine

[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine (PubChem CID 83227050) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
PubChem CID83227050
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
SMILESCCC1CCC(C)N1c1cc(Cl)ccc1CN
InChIInChI=1S/C14H21ClN2/c1-3-13-7-4-10(2)17(13)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3
InChIKeyBQLTXOGFKFJUOP-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine?
The IUPAC name of [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine (CID 83227050) is [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine.
What is the SMILES notation for [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine?
The canonical SMILES for [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine is CCC1CCC(C)N1c1cc(Cl)ccc1CN.
What is the InChIKey of [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine?
The InChIKey is BQLTXOGFKFJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-3-13-7-4-10(2)17(13)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,3-4,7,9,16H2,1-2H3.
What are the key properties of [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine?
[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine has a molecular weight of 252.79 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine is sourced from PubChem (CID 83227050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).