2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide

C14H20BrNO2 — CID 81371482

IUPAC2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc([C@@H](C)NC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(15)14(17)16-10(3)11-5-7-12(18-4)8-6-11/h5-10,13H,1-4H3,(H,16,17)/t10-,13?/m1/s1
InChIKeyWLJUVCOQMWHXTE-VUUHIHSGSA-N
MW314.22 g/mol
LogP3.29
Rot. Bonds5

About 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide

2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 81371482) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID81371482
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc([C@@H](C)NC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(15)14(17)16-10(3)11-5-7-12(18-4)8-6-11/h5-10,13H,1-4H3,(H,16,17)/t10-,13?/m1/s1
InChIKeyWLJUVCOQMWHXTE-VUUHIHSGSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.29
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

4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498878
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 81363654
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81370298
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(2R)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)propanamide
CID 92680833
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide (CID 81371482) is 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc([C@@H](C)NC(=O)C(Br)C(C)C)cc1.
What is the InChIKey of 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is WLJUVCOQMWHXTE-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)13(15)14(17)16-10(3)11-5-7-12(18-4)8-6-11/h5-10,13H,1-4H3,(H,16,17)/t10-,13?/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide?
2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 314.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81371482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).