(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide

C14H18BrNO2 — CID 93300423

IUPAC(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C14H18BrNO2/c1-9(2)13(15)14(17)16-11-7-8-18-12-6-4-3-5-10(11)12/h3-6,9,11,13H,7-8H2,1-2H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyBJEONJHYTGUFOZ-AAEUAGOBSA-N
MW312.21 g/mol
LogP3.05
Rot. Bonds3

About (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide

(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide (PubChem CID 93300423) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
PubChem CID93300423
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C14H18BrNO2/c1-9(2)13(15)14(17)16-11-7-8-18-12-6-4-3-5-10(11)12/h3-6,9,11,13H,7-8H2,1-2H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyBJEONJHYTGUFOZ-AAEUAGOBSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.05
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

(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
2-(azetidin-3-yl)-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 116675622
(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
CID 146094021
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627
N-(3,4-dihydro-2H-chromen-4-yl)-2-pyrazol-1-ylpropanamide
CID 47156481
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)pentanamide;hydrochloride
CID 119268919
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide (CID 93300423) is (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide is CC(C)[C@H](Br)C(=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide?
The InChIKey is BJEONJHYTGUFOZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9(2)13(15)14(17)16-11-7-8-18-12-6-4-3-5-10(11)12/h3-6,9,11,13H,7-8H2,1-2H3,(H,16,17)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide?
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide has a molecular weight of 312.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide is sourced from PubChem (CID 93300423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).