(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol

C14H20ClNO3 — CID 79254272

IUPAC(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H20ClNO3/c1-9(2)12(8-17)16-7-10-5-11(15)14-13(6-10)18-3-4-19-14/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3/t12-/m1/s1
InChIKeyNZKKUJLJAUXNJX-GFCCVEGCSA-N
MW285.77 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 79254272) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
PubChem CID79254272
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H20ClNO3/c1-9(2)12(8-17)16-7-10-5-11(15)14-13(6-10)18-3-4-19-14/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3/t12-/m1/s1
InChIKeyNZKKUJLJAUXNJX-GFCCVEGCSA-N
XLogP2.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol with MolForge

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Related Compounds

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol (CID 79254272) is (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is NZKKUJLJAUXNJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-9(2)12(8-17)16-7-10-5-11(15)14-13(6-10)18-3-4-19-14/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 285.77 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).