(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride

C16H22Cl2N4O — CID 119897776

IUPAC(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCc1nccn1CC1CCCN1C(=O)c1cccc(N)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-18-7-9-19(12)11-15-6-3-8-20(15)16(21)13-4-2-5-14(17)10-13;;/h2,4-5,7,9-10,15H,3,6,8,11,17H2,1H3;2*1H
InChIKeyMKOGKHURHBPOGG-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.92
Rot. Bonds3

About (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119897776) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119897776
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCc1nccn1CC1CCCN1C(=O)c1cccc(N)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-18-7-9-19(12)11-15-6-3-8-20(15)16(21)13-4-2-5-14(17)10-13;;/h2,4-5,7,9-10,15H,3,6,8,11,17H2,1H3;2*1H
InChIKeyMKOGKHURHBPOGG-UHFFFAOYSA-N
XLogP2.92
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.92
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

(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 120504283
3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119954160
7-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]heptan-1-one;dihydrochloride
CID 119897750
3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119954161
[3-(difluoromethoxy)phenyl]-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574821
[3-(difluoromethoxy)phenyl]-[(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574820
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119897763
(3-aminophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119816945

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride (CID 119897776) is (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride is Cc1nccn1CC1CCCN1C(=O)c1cccc(N)c1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is MKOGKHURHBPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c1-12-18-7-9-19(12)11-15-6-3-8-20(15)16(21)13-4-2-5-14(17)10-13;;/h2,4-5,7,9-10,15H,3,6,8,11,17H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 357.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119897776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).