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

C13H19ClN2 — CID 60973735

IUPAC4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
SMILESCCC1CCCN1Cc1cc(N)ccc1Cl
InChIInChI=1S/C13H19ClN2/c1-2-12-4-3-7-16(12)9-10-8-11(15)5-6-13(10)14/h5-6,8,12H,2-4,7,9,15H2,1H3
InChIKeyOHKLTQQWKXRDAZ-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.30
Rot. Bonds3

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

4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline (PubChem CID 60973735) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
PubChem CID60973735
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
SMILESCCC1CCCN1Cc1cc(N)ccc1Cl
InChIInChI=1S/C13H19ClN2/c1-2-12-4-3-7-16(12)9-10-8-11(15)5-6-13(10)14/h5-6,8,12H,2-4,7,9,15H2,1H3
InChIKeyOHKLTQQWKXRDAZ-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
2-chloro-5-[(2-ethylpiperidin-1-yl)methyl]aniline
CID 43266179
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
CID 122150909
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120966357
1-[(5-amino-2-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985656
[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767
[1-[(5-amino-2-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777868
2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620187

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline (CID 60973735) is 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline is CCC1CCCN1Cc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is OHKLTQQWKXRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-2-12-4-3-7-16(12)9-10-8-11(15)5-6-13(10)14/h5-6,8,12H,2-4,7,9,15H2,1H3.
What are the key properties of 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 238.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 60973735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).