N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline

C12H17ClN2 — CID 91503800

IUPACN-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESClN(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17ClN2/c13-15(12-6-2-1-3-7-12)11-10-14-8-4-5-9-14/h1-3,6-7H,4-5,8-11H2
InChIKeyIKPZSIKJTPSVLQ-UHFFFAOYSA-N
MW224.74 g/mol
LogP2.74
Rot. Bonds4

About N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline

N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 91503800) has the molecular formula C12H17ClN2 and a molecular weight of 224.74 g/mol. Its IUPAC name is N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound NameN-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID91503800
Molecular FormulaC12H17ClN2
Molecular Weight224.74 g/mol
Exact Mass224.11
IUPAC NameN-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESClN(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17ClN2/c13-15(12-6-2-1-3-7-12)11-10-14-8-4-5-9-14/h1-3,6-7H,4-5,8-11H2
InChIKeyIKPZSIKJTPSVLQ-UHFFFAOYSA-N
XLogP2.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(2-piperidin-1-ylethyl)aniline
CID 3064300
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
1-phenyl-1-(2-piperidin-1-ylethyl)hydrazine
CID 3028753
N-propan-2-yloxy-N-(2-pyrrolidin-1-ylethyl)aniline
CID 87749404
N-propoxy-N-(2-pyrrolidin-1-ylethyl)aniline
CID 87749970
N-[(5-chlorothiophen-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
CID 134927135
N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 118584768
methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 142235373
N,2-diphenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 23882390
N-methyl-N-phenyl-3-piperidin-1-ylpropanamide
CID 110688340
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
N-(2-piperidin-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline;hydrate
CID 67789872

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 91503800) is N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline is ClN(CCN1CCCC1)c1ccccc1.
What is the InChIKey of N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is IKPZSIKJTPSVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-15(12-6-2-1-3-7-12)11-10-14-8-4-5-9-14/h1-3,6-7H,4-5,8-11H2.
What are the key properties of N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 224.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 91503800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).