(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide

C14H19BrN2O3 — CID 61172298

IUPAC(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-8(2)13(16)14(18)17-10-7-12-11(6-9(10)15)19-4-5-20-12/h6-8,13H,3-5,16H2,1-2H3,(H,17,18)/t8?,13-/m0/s1
InChIKeyLPTCVKCNMIFVAR-RLROJCQXSA-N
MW343.22 g/mol
LogP2.53
Rot. Bonds4

About (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide

(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide (PubChem CID 61172298) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
PubChem CID61172298
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-8(2)13(16)14(18)17-10-7-12-11(6-9(10)15)19-4-5-20-12/h6-8,13H,3-5,16H2,1-2H3,(H,17,18)/t8?,13-/m0/s1
InChIKeyLPTCVKCNMIFVAR-RLROJCQXSA-N
XLogP2.53
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
(2R)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentanamide
CID 104902736
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
CID 33180296
(2S,3S)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentanamide
CID 61177905
(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
CID 103832917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide (CID 61172298) is (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide?
The InChIKey is LPTCVKCNMIFVAR-RLROJCQXSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-8(2)13(16)14(18)17-10-7-12-11(6-9(10)15)19-4-5-20-12/h6-8,13H,3-5,16H2,1-2H3,(H,17,18)/t8?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide?
(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide has a molecular weight of 343.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide is sourced from PubChem (CID 61172298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).