(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride

C17H31Cl2N3O — CID 119835665

IUPAC(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCN(CCCNC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H29N3O.2ClH/c1-17(2,3)15(18)16(21)19-11-8-12-20(4)13-14-9-6-5-7-10-14;;/h5-7,9-10,15H,8,11-13,18H2,1-4H3,(H,19,21);2*1H/t15-;;/m1../s1
InChIKeyDIUSGNHEAMNEFD-QCUBGVIVSA-N
MW364.36 g/mol
LogP2.84
Rot. Bonds7

About (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119835665) has the molecular formula C17H31Cl2N3O and a molecular weight of 364.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119835665
Molecular FormulaC17H31Cl2N3O
Molecular Weight364.36 g/mol
Exact Mass363.18
IUPAC Name(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCN(CCCNC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H29N3O.2ClH/c1-17(2,3)15(18)16(21)19-11-8-12-20(4)13-14-9-6-5-7-10-14;;/h5-7,9-10,15H,8,11-13,18H2,1-4H3,(H,19,21);2*1H/t15-;;/m1../s1
InChIKeyDIUSGNHEAMNEFD-QCUBGVIVSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119835669
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
(2S)-2-amino-N-[2-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide
CID 119885709
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-2-phenylpropanamide
CID 46532557
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 115582781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119835665) is (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride is CN(CCCNC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is DIUSGNHEAMNEFD-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H29N3O.2ClH/c1-17(2,3)15(18)16(21)19-11-8-12-20(4)13-14-9-6-5-7-10-14;;/h5-7,9-10,15H,8,11-13,18H2,1-4H3,(H,19,21);2*1H/t15-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 364.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119835665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).