2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide

C13H17Br2NO — CID 81383036

IUPAC2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C13H17Br2NO/c1-8(2)12(15)13(17)16-9(3)10-6-4-5-7-11(10)14/h4-9,12H,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyOOURTJVKQZYOBR-QHGLUPRGSA-N
MW363.09 g/mol
LogP4.05
Rot. Bonds4

About 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide

2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide (PubChem CID 81383036) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
PubChem CID81383036
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C13H17Br2NO/c1-8(2)12(15)13(17)16-9(3)10-6-4-5-7-11(10)14/h4-9,12H,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyOOURTJVKQZYOBR-QHGLUPRGSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
2-bromo-3-methyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 43346795
3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 113416387
2-bromo-3-methyl-N-[1-(2-propan-2-yloxyphenyl)ethyl]butanamide
CID 43701721
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195760
2-amino-N-[(1S)-1-(2-bromophenyl)ethyl]butanamide
CID 81397158
N-[(1S)-1-(2-bromophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 81397513
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide
CID 122144544
2-amino-N-[1-(2-bromophenyl)ethyl]-3-phenylpropanamide
CID 43701793
2-amino-N-[1-(2-bromophenyl)ethyl]pentanamide;hydrochloride
CID 119269427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide (CID 81383036) is 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide is CC(C)C(Br)C(=O)N[C@@H](C)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide?
The InChIKey is OOURTJVKQZYOBR-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-8(2)12(15)13(17)16-9(3)10-6-4-5-7-11(10)14/h4-9,12H,1-3H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide?
2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide has a molecular weight of 363.09 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81383036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).