2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride

C14H25Cl2N3O — CID 119853134

IUPAC2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)C(N)C(=O)Nc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C14H23N3O.2ClH/c1-10(2)13(15)14(18)16-12-7-5-6-11(8-12)9-17(3)4;;/h5-8,10,13H,9,15H2,1-4H3,(H,16,18);2*1H
InChIKeyXSRHRTUTKOFKJE-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.51
Rot. Bonds5

About 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride

2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride (PubChem CID 119853134) has the molecular formula C14H25Cl2N3O and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
PubChem CID119853134
Molecular FormulaC14H25Cl2N3O
Molecular Weight322.28 g/mol
Exact Mass321.14
IUPAC Name2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)C(N)C(=O)Nc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C14H23N3O.2ClH/c1-10(2)13(15)14(18)16-12-7-5-6-11(8-12)9-17(3)4;;/h5-8,10,13H,9,15H2,1-4H3,(H,16,18);2*1H
InChIKeyXSRHRTUTKOFKJE-UHFFFAOYSA-N
XLogP2.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 61179301
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 43704239
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
CID 62727196
2-amino-N-[3-[(dimethylamino)methyl]phenyl]acetamide;dihydrochloride
CID 119853176
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride (CID 119853134) is 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride is CC(C)C(N)C(=O)Nc1cccc(CN(C)C)c1.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride?
The InChIKey is XSRHRTUTKOFKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.2ClH/c1-10(2)13(15)14(18)16-12-7-5-6-11(8-12)9-17(3)4;;/h5-8,10,13H,9,15H2,1-4H3,(H,16,18);2*1H.
What are the key properties of 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride?
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride has a molecular weight of 322.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 119853134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).