(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride

C15H23ClN2O3 — CID 119699886

IUPAC(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-9(2)6-12(16)15(18)17-10(3)11-4-5-13-14(7-11)20-8-19-13;/h4-5,7,9-10,12H,6,8,16H2,1-3H3,(H,17,18);1H/t10?,12-;/m0./s1
InChIKeyWMSGGUPGCKERAM-RLVDVTLISA-N
MW314.81 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride (PubChem CID 119699886) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
PubChem CID119699886
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-9(2)6-12(16)15(18)17-10(3)11-4-5-13-14(7-11)20-8-19-13;/h4-5,7,9-10,12H,6,8,16H2,1-3H3,(H,17,18);1H/t10?,12-;/m0./s1
InChIKeyWMSGGUPGCKERAM-RLVDVTLISA-N
XLogP2.39
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(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
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride (CID 119699886) is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride?
The InChIKey is WMSGGUPGCKERAM-RLVDVTLISA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-9(2)6-12(16)15(18)17-10(3)11-4-5-13-14(7-11)20-8-19-13;/h4-5,7,9-10,12H,6,8,16H2,1-3H3,(H,17,18);1H/t10?,12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 2.39, 5 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-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119699886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).