4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline

C13H20N2O2 — CID 83001444

IUPAC4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline
SMILESCOc1cc(N)c(N2CCCC2C)cc1OC
InChIInChI=1S/C13H20N2O2/c1-9-5-4-6-15(9)11-8-13(17-3)12(16-2)7-10(11)14/h7-9H,4-6,14H2,1-3H3
InChIKeyXTUBWBDPZXSAMC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.27
Rot. Bonds3

About 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline

4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline (PubChem CID 83001444) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline
PubChem CID83001444
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline
SMILESCOc1cc(N)c(N2CCCC2C)cc1OC
InChIInChI=1S/C13H20N2O2/c1-9-5-4-6-15(9)11-8-13(17-3)12(16-2)7-10(11)14/h7-9H,4-6,14H2,1-3H3
InChIKeyXTUBWBDPZXSAMC-UHFFFAOYSA-N
XLogP2.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94675572
2-[1-(2-amino-4,5-dimethoxyphenyl)piperidin-2-yl]ethanol
CID 83001586
4,5-dimethoxy-2-piperidin-1-ylaniline
CID 616846
5-bromo-4-fluoro-2-(2-methylpyrrolidin-1-yl)aniline
CID 66110125
5-bromo-4-fluoro-2-[(2R)-2-methylpyrrolidin-1-yl]aniline
CID 168927625
4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline
CID 83004848
1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55215875
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94671621
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-2-methoxybenzamide
CID 100803336
(2-amino-4,5-dimethoxyphenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28689862
(2-amino-4,5-dimethoxyphenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 16782848

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline?
The IUPAC name of 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline (CID 83001444) is 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline is COc1cc(N)c(N2CCCC2C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline?
The InChIKey is XTUBWBDPZXSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-5-4-6-15(9)11-8-13(17-3)12(16-2)7-10(11)14/h7-9H,4-6,14H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline?
4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline has a molecular weight of 236.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 83001444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).