(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H20N2O3 — CID 61411281

IUPAC(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCC2CO)cc1N
InChIInChI=1S/C14H20N2O3/c1-2-19-13-6-5-10(8-12(13)15)14(18)16-7-3-4-11(16)9-17/h5-6,8,11,17H,2-4,7,9,15H2,1H3
InChIKeyBXNHBXJGTPDHHY-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.26
Rot. Bonds4

About (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 61411281) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID61411281
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCC2CO)cc1N
InChIInChI=1S/C14H20N2O3/c1-2-19-13-6-5-10(8-12(13)15)14(18)16-7-3-4-11(16)9-17/h5-6,8,11,17H,2-4,7,9,15H2,1H3
InChIKeyBXNHBXJGTPDHHY-UHFFFAOYSA-N
XLogP1.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 61411281) is (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCOc1ccc(C(=O)N2CCCC2CO)cc1N.
What is the InChIKey of (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BXNHBXJGTPDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-13-6-5-10(8-12(13)15)14(18)16-7-3-4-11(16)9-17/h5-6,8,11,17H,2-4,7,9,15H2,1H3.
What are the key properties of (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 264.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 61411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).