(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride

C16H25ClN2O — CID 120632288

IUPAC(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-11(2)8-13-6-7-18(10-13)16(19)15-9-14(17)5-4-12(15)3;/h4-5,9,11,13H,6-8,10,17H2,1-3H3;1H
InChIKeyGYFKNJJJNYHKTN-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.51
Rot. Bonds3

About (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride

(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 120632288) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID120632288
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(CC(C)C)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-11(2)8-13-6-7-18(10-13)16(19)15-9-14(17)5-4-12(15)3;/h4-5,9,11,13H,6-8,10,17H2,1-3H3;1H
InChIKeyGYFKNJJJNYHKTN-UHFFFAOYSA-N
XLogP3.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.51
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

(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 120647548
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 120647549
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 120624806
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
N-[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 120623742
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(5-amino-2-methylphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120642716

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 120632288) is (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCC(CC(C)C)C1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is GYFKNJJJNYHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-11(2)8-13-6-7-18(10-13)16(19)15-9-14(17)5-4-12(15)3;/h4-5,9,11,13H,6-8,10,17H2,1-3H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride?
(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120632288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).