(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone

C13H17ClN2O — CID 113267297

IUPAC(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H17ClN2O/c1-2-9-5-6-16(8-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyNFKJOFKQTBNUSW-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.79
Rot. Bonds2

About (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone

(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 113267297) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID113267297
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H17ClN2O/c1-2-9-5-6-16(8-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyNFKJOFKQTBNUSW-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110476221
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(4-amino-2-chlorophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63167985
(4-amino-2-chlorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916789
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589993
(4-chloro-2-hydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697914
(4-amino-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 119671331
(4-amino-3,5-dichlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112548037
(4-amino-2-chlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168035
(4-amino-2-chlorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372653
[1-(4-amino-2-chlorobenzoyl)piperidin-3-yl]methylurea
CID 61109975

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone (CID 113267297) is (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2ccc(N)cc2Cl)C1.
What is the InChIKey of (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is NFKJOFKQTBNUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-9-5-6-16(8-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3.
What are the key properties of (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 252.74 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113267297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).