(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride

C13H19ClN2O — CID 119483089

IUPAC(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(N)C2)cc1C.Cl
InChIInChI=1S/C13H18N2O.ClH/c1-9-3-4-11(7-10(9)2)13(16)15-6-5-12(14)8-15;/h3-4,7,12H,5-6,8,14H2,1-2H3;1H
InChIKeyOXBXSFOYKOVVSN-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.90
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride

(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride (PubChem CID 119483089) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
PubChem CID119483089
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(N)C2)cc1C.Cl
InChIInChI=1S/C13H18N2O.ClH/c1-9-3-4-11(7-10(9)2)13(16)15-6-5-12(14)8-15;/h3-4,7,12H,5-6,8,14H2,1-2H3;1H
InChIKeyOXBXSFOYKOVVSN-UHFFFAOYSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119413554
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119412837
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride (CID 119483089) is (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCC(N)C2)cc1C.Cl.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride?
The InChIKey is OXBXSFOYKOVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c1-9-3-4-11(7-10(9)2)13(16)15-6-5-12(14)8-15;/h3-4,7,12H,5-6,8,14H2,1-2H3;1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride?
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119483089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).