N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline

C13H19ClN2 — CID 82117163

IUPACN-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline
SMILESCN(CCCl)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H19ClN2/c1-15(11-8-14)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3
InChIKeyRTZSOMRBTDKSML-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.96
Rot. Bonds4

About N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline

N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline (PubChem CID 82117163) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline
PubChem CID82117163
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC NameN-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline
SMILESCN(CCCl)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H19ClN2/c1-15(11-8-14)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3
InChIKeyRTZSOMRBTDKSML-UHFFFAOYSA-N
XLogP2.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(N-methyl-4-pyrrolidin-1-ylanilino)ethanol
CID 82114402
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2-N-methyl-2-N-(4-piperidin-1-ylphenyl)propane-1,2-diamine
CID 82021053
N-(dimethylsulfamoyl)-N-methyl-4-pyrrolidin-1-ylaniline
CID 110753185
N-methyl-4-piperidin-1-yl-N-[(sulfanylidene-λ4-sulfanylidene)amino]aniline
CID 118396854
N,N-dimethyl-4-[1-(4-piperidin-1-ylphenyl)ethenyl]aniline
CID 19868016
4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane
CID 144968745
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 110753175
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
N,N-dimethyl-4-morpholin-4-ylaniline
CID 11264229
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline (CID 82117163) is N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline is CN(CCCl)c1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline?
The InChIKey is RTZSOMRBTDKSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-15(11-8-14)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline?
N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline has a molecular weight of 238.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 82117163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).