(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride

C15H25BrCl2N2O — CID 167500740

IUPAC(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@@H](Br)C(=O)N(Cc1ccccc1)C[C@@H](C)N.Cl.Cl
InChIInChI=1S/C15H23BrN2O.2ClH/c1-11(2)14(16)15(19)18(9-12(3)17)10-13-7-5-4-6-8-13;;/h4-8,11-12,14H,9-10,17H2,1-3H3;2*1H/t12-,14-;;/m1../s1
InChIKeyFZWWNYMDYLDZNQ-OJNIYTAOSA-N
MW400.19 g/mol
LogP3.63
Rot. Bonds6

About (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride

(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride (PubChem CID 167500740) has the molecular formula C15H25BrCl2N2O and a molecular weight of 400.19 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride
PubChem CID167500740
Molecular FormulaC15H25BrCl2N2O
Molecular Weight400.19 g/mol
Exact Mass398.05
IUPAC Name(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@@H](Br)C(=O)N(Cc1ccccc1)C[C@@H](C)N.Cl.Cl
InChIInChI=1S/C15H23BrN2O.2ClH/c1-11(2)14(16)15(19)18(9-12(3)17)10-13-7-5-4-6-8-13;;/h4-8,11-12,14H,9-10,17H2,1-3H3;2*1H/t12-,14-;;/m1../s1
InChIKeyFZWWNYMDYLDZNQ-OJNIYTAOSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-N-(2,2-difluoroethyl)-2-methylbutanamide;hydrochloride
CID 120501786
[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
CID 138610897
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
N-benzyl-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 166510435
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061
(2S)-2-amino-N-benzyl-N-(2-hydroxy-2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 119342483
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
3-amino-N-benzyl-N-propylbutanamide;hydrochloride
CID 119681635
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
CID 54875292

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride?
The IUPAC name of (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride (CID 167500740) is (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride?
The canonical SMILES for (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride is CC(C)[C@@H](Br)C(=O)N(Cc1ccccc1)C[C@@H](C)N.Cl.Cl.
What is the InChIKey of (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride?
The InChIKey is FZWWNYMDYLDZNQ-OJNIYTAOSA-N. The full InChI is InChI=1S/C15H23BrN2O.2ClH/c1-11(2)14(16)15(19)18(9-12(3)17)10-13-7-5-4-6-8-13;;/h4-8,11-12,14H,9-10,17H2,1-3H3;2*1H/t12-,14-;;/m1../s1.
What are the key properties of (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride?
(2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride has a molecular weight of 400.19 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-aminopropyl]-N-benzyl-2-bromo-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 167500740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).