(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H17ClN2O2 — CID 114796674

IUPAC(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(CCO)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c14-11-7-10(1-2-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2
InChIKeyPXTLUMHHAQXBQQ-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.77
Rot. Bonds3

About (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 114796674) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID114796674
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(CCO)C2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c14-11-7-10(1-2-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2
InChIKeyPXTLUMHHAQXBQQ-UHFFFAOYSA-N
XLogP1.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
(4-amino-3-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796729
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(3-chloro-4-hydroxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371633
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954869
(4-chloro-3-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706030
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 114796674) is (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(CCO)C2)cc1Cl.
What is the InChIKey of (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PXTLUMHHAQXBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-7-10(1-2-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2.
What are the key properties of (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 268.74 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114796674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).