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

C14H21ClN2O — CID 115210121

IUPAC5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1cc(C)c(NCCC2CCCN2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-10-8-14(18-2)12(15)9-13(10)17-7-5-11-4-3-6-16-11/h8-9,11,16-17H,3-7H2,1-2H3
InChIKeyQJKUTHQQPSPHBT-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.21
Rot. Bonds5

About 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline

5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline (PubChem CID 115210121) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
PubChem CID115210121
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESCOc1cc(C)c(NCCC2CCCN2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-10-8-14(18-2)12(15)9-13(10)17-7-5-11-4-3-6-16-11/h8-9,11,16-17H,3-7H2,1-2H3
InChIKeyQJKUTHQQPSPHBT-UHFFFAOYSA-N
XLogP3.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

4,5-dimethoxy-2-methyl-N-(piperidin-2-ylmethyl)aniline
CID 106633371
4-methoxy-3,5-dimethyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210173
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197672
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-ethylethane-1,2-diamine
CID 115205581
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
5-chloro-2,4-dimethoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537185
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
1-N-(5-chloro-4-methoxy-2-methylphenyl)butane-1,3-diamine
CID 115199013
1-(4,5-dimethoxy-2-methylphenyl)-2-pyrrolidin-2-ylethanamine
CID 116936006

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The IUPAC name of 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline (CID 115210121) is 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline.
What is the SMILES notation for 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The canonical SMILES for 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline is COc1cc(C)c(NCCC2CCCN2)cc1Cl.
What is the InChIKey of 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
The InChIKey is QJKUTHQQPSPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10-8-14(18-2)12(15)9-13(10)17-7-5-11-4-3-6-16-11/h8-9,11,16-17H,3-7H2,1-2H3.
What are the key properties of 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline?
5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline has a molecular weight of 268.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline is sourced from PubChem (CID 115210121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).