(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride

C16H27Cl2N3O — CID 120647548

IUPAC(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(C)CC1CCN(C(=O)c2cc(N)ccc2C)C1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-4-18(3)10-13-7-8-19(11-13)16(20)15-9-14(17)6-5-12(15)2;;/h5-6,9,13H,4,7-8,10-11,17H2,1-3H3;2*1H
InChIKeyFUDHFPVYELPBGR-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.83
Rot. Bonds4

About (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 120647548) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID120647548
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(C)CC1CCN(C(=O)c2cc(N)ccc2C)C1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-4-18(3)10-13-7-8-19(11-13)16(20)15-9-14(17)6-5-12(15)2;;/h5-6,9,13H,4,7-8,10-11,17H2,1-3H3;2*1H
InChIKeyFUDHFPVYELPBGR-UHFFFAOYSA-N
XLogP2.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.83
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

(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 120647549
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120632288
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(3-aminophenyl)-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119895929
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120642716
6-[3-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]naphthalene-2-carboxylic acid
CID 166289705
5-amino-N-(cyclopropylmethyl)-N,2-dimethylbenzamide;hydrochloride
CID 120624156
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (CID 120647548) is (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is CCN(C)CC1CCN(C(=O)c2cc(N)ccc2C)C1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is FUDHFPVYELPBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-4-18(3)10-13-7-8-19(11-13)16(20)15-9-14(17)6-5-12(15)2;;/h5-6,9,13H,4,7-8,10-11,17H2,1-3H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).