(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine

C17H20ClN3O3 — CID 128966874

IUPAC(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H20ClN3O3/c1-21-4-3-19-17(21)16-13(2-5-23-16)20-10-11-8-12(18)15-14(9-11)22-6-7-24-15/h3-4,8-9,13,16,20H,2,5-7,10H2,1H3/t13-,16-/m0/s1
InChIKeyRWYLQAUVFUZHFO-BBRMVZONSA-N
MW349.82 g/mol
LogP2.46
Rot. Bonds4

About (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine

(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine (PubChem CID 128966874) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
PubChem CID128966874
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H20ClN3O3/c1-21-4-3-19-17(21)16-13(2-5-23-16)20-10-11-8-12(18)15-14(9-11)22-6-7-24-15/h3-4,8-9,13,16,20H,2,5-7,10H2,1H3/t13-,16-/m0/s1
InChIKeyRWYLQAUVFUZHFO-BBRMVZONSA-N
XLogP2.46
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]oxolan-3-amine
CID 128976671
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
(2S,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976408
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976445
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
(2S,3S)-N-(1H-indol-4-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976373
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine
CID 97018276
(2S,3S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 128996194
(2S,3S)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128970652

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine (CID 128966874) is (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine is Cn1ccnc1[C@H]1OCC[C@@H]1NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The InChIKey is RWYLQAUVFUZHFO-BBRMVZONSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-21-4-3-19-17(21)16-13(2-5-23-16)20-10-11-8-12(18)15-14(9-11)22-6-7-24-15/h3-4,8-9,13,16,20H,2,5-7,10H2,1H3/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine?
(2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine has a molecular weight of 349.82 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 128966874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).