(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide

C12H17ClN2O — CID 88902404

IUPAC(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NCl)C(=O)NCc1ccccc1
InChIInChI=1S/C12H17ClN2O/c1-9(2)11(15-13)12(16)14-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyJZTYYAILRURDQQ-LLVKDONJSA-N
MW240.73 g/mol
LogP2.07
Rot. Bonds5

About (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide

(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide (PubChem CID 88902404) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
PubChem CID88902404
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NCl)C(=O)NCc1ccccc1
InChIInChI=1S/C12H17ClN2O/c1-9(2)11(15-13)12(16)14-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyJZTYYAILRURDQQ-LLVKDONJSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
2,3-diamino-N-benzylbutanamide
CID 143155055

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide (CID 88902404) is (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide is CC(C)[C@@H](NCl)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide?
The InChIKey is JZTYYAILRURDQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(2)11(15-13)12(16)14-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide?
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide has a molecular weight of 240.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide is sourced from PubChem (CID 88902404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).