(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride

C15H25Cl2N3O — CID 119843269

IUPAC(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)c2cccc(N)c2)C1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-3-17(4-2)14-8-9-18(11-14)15(19)12-6-5-7-13(16)10-12;;/h5-7,10,14H,3-4,8-9,11,16H2,1-2H3;2*1H
InChIKeyPWQSTFVVAONQGO-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.67
Rot. Bonds4

About (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119843269) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119843269
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)c2cccc(N)c2)C1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-3-17(4-2)14-8-9-18(11-14)15(19)12-6-5-7-13(16)10-12;;/h5-7,10,14H,3-4,8-9,11,16H2,1-2H3;2*1H
InChIKeyPWQSTFVVAONQGO-UHFFFAOYSA-N
XLogP2.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107029365
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
(2,4-diaminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63168429
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
(4-amino-2-chlorophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63167985
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(3-aminophenyl)-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119895929
4-[3-(diethylamino)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 103709456
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119843269) is (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride is CCN(CC)C1CCN(C(=O)c2cccc(N)c2)C1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is PWQSTFVVAONQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-3-17(4-2)14-8-9-18(11-14)15(19)12-6-5-7-13(16)10-12;;/h5-7,10,14H,3-4,8-9,11,16H2,1-2H3;2*1H.
What are the key properties of (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119843269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).