1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride

C12H19ClN2O — CID 20528448

IUPAC1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCC(C)C(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C12H18N2O.ClH/c1-9(6-7-14-2)12(15)10-4-3-5-11(13)8-10;/h3-5,8-9,14H,6-7,13H2,1-2H3;1H
InChIKeyNZQBVVLCQFPXPL-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.12
Rot. Bonds5

About 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride

1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 20528448) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
PubChem CID20528448
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCC(C)C(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C12H18N2O.ClH/c1-9(6-7-14-2)12(15)10-4-3-5-11(13)8-10;/h3-5,8-9,14H,6-7,13H2,1-2H3;1H
InChIKeyNZQBVVLCQFPXPL-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.12
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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride (CID 20528448) is 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride is CNCCC(C)C(=O)c1cccc(N)c1.Cl.
What is the InChIKey of 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is NZQBVVLCQFPXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.ClH/c1-9(6-7-14-2)12(15)10-4-3-5-11(13)8-10;/h3-5,8-9,14H,6-7,13H2,1-2H3;1H.
What are the key properties of 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride?
1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 242.75 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 20528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).