3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride

C18H33Cl2N3O — CID 120613234

IUPAC3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride
SMILESCN(C)CCC(NC(=O)CCc1ccccc1N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-18(2,3)16(12-13-21(4)5)20-17(22)11-10-14-8-6-7-9-15(14)19;;/h6-9,16H,10-13,19H2,1-5H3,(H,20,22);2*1H
InChIKeyKDUPULKJUWJZCB-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.53
Rot. Bonds7

About 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride (PubChem CID 120613234) has the molecular formula C18H33Cl2N3O and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride
PubChem CID120613234
Molecular FormulaC18H33Cl2N3O
Molecular Weight378.39 g/mol
Exact Mass377.20
IUPAC Name3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride
SMILESCN(C)CCC(NC(=O)CCc1ccccc1N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-18(2,3)16(12-13-21(4)5)20-17(22)11-10-14-8-6-7-9-15(14)19;;/h6-9,16H,10-13,19H2,1-5H3,(H,20,22);2*1H
InChIKeyKDUPULKJUWJZCB-UHFFFAOYSA-N
XLogP3.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-N-(2-methyl-2-phenylpentan-3-yl)propanamide
CID 120611247
2-[3-(2-aminophenyl)propanoylamino]-N-tert-butylpropanamide;hydrochloride
CID 120609736
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethyl-3-phenylpropanamide;hydrochloride
CID 120610630
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
CID 120609968
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride (CID 120613234) is 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride is CN(C)CCC(NC(=O)CCc1ccccc1N)C(C)(C)C.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride?
The InChIKey is KDUPULKJUWJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.2ClH/c1-18(2,3)16(12-13-21(4)5)20-17(22)11-10-14-8-6-7-9-15(14)19;;/h6-9,16H,10-13,19H2,1-5H3,(H,20,22);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride has a molecular weight of 378.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[1-(dimethylamino)-4,4-dimethylpentan-3-yl]propanamide;dihydrochloride is sourced from PubChem (CID 120613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).