(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride

C14H21ClN2O3 — CID 119270832

IUPAC(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-3-11(15)14(17)16-9(2)10-4-5-12-13(8-10)19-7-6-18-12;/h4-5,8-9,11H,3,6-7,15H2,1-2H3,(H,16,17);1H/t9?,11-;/m0./s1
InChIKeyLPHMOQRJTNHHAJ-VLTGDTDDSA-N
MW300.79 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride

(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride (PubChem CID 119270832) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
PubChem CID119270832
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-3-11(15)14(17)16-9(2)10-4-5-12-13(8-10)19-7-6-18-12;/h4-5,8-9,11H,3,6-7,15H2,1-2H3,(H,16,17);1H/t9?,11-;/m0./s1
InChIKeyLPHMOQRJTNHHAJ-VLTGDTDDSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyphenoxy)butanamide
CID 133230477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride (CID 119270832) is (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride is CC[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride?
The InChIKey is LPHMOQRJTNHHAJ-VLTGDTDDSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-3-11(15)14(17)16-9(2)10-4-5-12-13(8-10)19-7-6-18-12;/h4-5,8-9,11H,3,6-7,15H2,1-2H3,(H,16,17);1H/t9?,11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride?
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 1.79, 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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119270832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).