(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone

C13H18N2O3 — CID 112606053

IUPAC(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-9-7-10(12(14)11(8-9)18-2)13(16)15-5-3-4-6-15/h7-8H,3-6,14H2,1-2H3
InChIKeyVRTSPWBQVPCZBM-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.52
Rot. Bonds3

About (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone

(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 112606053) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID112606053
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-9-7-10(12(14)11(8-9)18-2)13(16)15-5-3-4-6-15/h7-8H,3-6,14H2,1-2H3
InChIKeyVRTSPWBQVPCZBM-UHFFFAOYSA-N
XLogP1.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106667097
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone
CID 115950779
(2-amino-3,5-dimethoxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313239
(2-amino-3,5-dimethoxyphenyl)-(3-hydroxy-3-propan-2-ylazetidin-1-yl)methanone
CID 107210816
5-methoxy-2-(piperidine-1-carbonyl)benzamide
CID 68835817
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(1-methylpiperidin-4-yl) 2-amino-3,5-dimethoxybenzoate
CID 115950808
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone (CID 112606053) is (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone is COc1cc(OC)c(N)c(C(=O)N2CCCC2)c1.
What is the InChIKey of (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is VRTSPWBQVPCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-9-7-10(12(14)11(8-9)18-2)13(16)15-5-3-4-6-15/h7-8H,3-6,14H2,1-2H3.
What are the key properties of (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone?
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 250.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 112606053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).