2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline

C14H21ClN2O — CID 115210675

IUPAC2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCOc1ccc(N(C)CCC2CCNC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-17(8-6-11-5-7-16-10-11)14-4-3-12(18-2)9-13(14)15/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyDVAVMEVFVCICHE-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.78
Rot. Bonds5

About 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline

2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 115210675) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID115210675
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCOc1ccc(N(C)CCC2CCNC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-17(8-6-11-5-7-16-10-11)14-4-3-12(18-2)9-13(14)15/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyDVAVMEVFVCICHE-UHFFFAOYSA-N
XLogP2.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208589
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923
2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
1-(2-chloro-4-methoxyphenyl)-2-pyrrolidin-3-ylethanamine
CID 116936145
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
3-[2-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidine
CID 116925514
2-chloro-N,N-dimethyl-4-(pyrrolidin-3-ylmethyl)aniline
CID 84799410
(3S)-3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 93080822
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
5-methoxy-2-(pyrrolidin-3-ylmethyl)aniline
CID 105459503
3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806155
N-methoxy-N-methyl-3-pyrrolidin-3-ylpropan-1-amine
CID 114396537

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline (CID 115210675) is 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline is COc1ccc(N(C)CCC2CCNC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is DVAVMEVFVCICHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(8-6-11-5-7-16-10-11)14-4-3-12(18-2)9-13(14)15/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 268.79 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 115210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).