(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C14H20N2O3 — CID 103530114

IUPAC(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)ccc2C)CC1OC
InChIInChI=1S/C14H20N2O3/c1-9-4-5-10(15)6-11(9)14(17)16-7-12(18-2)13(8-16)19-3/h4-6,12-13H,7-8,15H2,1-3H3
InChIKeyOTHDUUHTHKMSOH-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.06
Rot. Bonds3

About (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103530114) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103530114
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)ccc2C)CC1OC
InChIInChI=1S/C14H20N2O3/c1-9-4-5-10(15)6-11(9)14(17)16-7-12(18-2)13(8-16)19-3/h4-6,12-13H,7-8,15H2,1-3H3
InChIKeyOTHDUUHTHKMSOH-UHFFFAOYSA-N
XLogP1.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.06
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

[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
CID 120636073
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697746
(3,4-dimethoxypyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103579414
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530092
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103530114) is (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(N)ccc2C)CC1OC.
What is the InChIKey of (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is OTHDUUHTHKMSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-4-5-10(15)6-11(9)14(17)16-7-12(18-2)13(8-16)19-3/h4-6,12-13H,7-8,15H2,1-3H3.
What are the key properties of (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 264.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103530114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).