(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

C18H31Cl2N3O — CID 120642745

IUPAC(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)c2cc(N)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-4-20(5-2)13-15-8-10-21(11-9-15)18(22)17-12-16(19)7-6-14(17)3;;/h6-7,12,15H,4-5,8-11,13,19H2,1-3H3;2*1H
InChIKeyZRVQJPIJRJZLLU-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.61
Rot. Bonds5

About (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120642745) has the molecular formula C18H31Cl2N3O and a molecular weight of 376.37 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120642745
Molecular FormulaC18H31Cl2N3O
Molecular Weight376.37 g/mol
Exact Mass375.18
IUPAC Name(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)c2cc(N)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-4-20(5-2)13-15-8-10-21(11-9-15)18(22)17-12-16(19)7-6-14(17)3;;/h6-7,12,15H,4-5,8-11,13,19H2,1-3H3;2*1H
InChIKeyZRVQJPIJRJZLLU-UHFFFAOYSA-N
XLogP3.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.61
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;dihydrochloride
CID 120647548
(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-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
1-(5-amino-2-methylbenzoyl)-N-propylpiperidine-4-carboxamide
CID 120619834
(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120632288
(5-amino-2-methylphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120642716
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 120624806
(4-amino-5-methylthiophen-2-yl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone
CID 61115940

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 120642745) is (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CCN(CC)CC1CCN(C(=O)c2cc(N)ccc2C)CC1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is ZRVQJPIJRJZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2ClH/c1-4-20(5-2)13-15-8-10-21(11-9-15)18(22)17-12-16(19)7-6-14(17)3;;/h6-7,12,15H,4-5,8-11,13,19H2,1-3H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 376.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120642745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).