(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol

C13H19NO3 — CID 93187641

IUPAC(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
SMILESC[C@@H](O)CNCc1cccc2c1OCCCO2
InChIInChI=1S/C13H19NO3/c1-10(15)8-14-9-11-4-2-5-12-13(11)17-7-3-6-16-12/h2,4-5,10,14-15H,3,6-9H2,1H3/t10-/m1/s1
InChIKeyDVLXRNGHZMNPNM-SNVBAGLBSA-N
MW237.30 g/mol
LogP1.32
Rot. Bonds4

About (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol (PubChem CID 93187641) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
PubChem CID93187641
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
SMILESC[C@@H](O)CNCc1cccc2c1OCCCO2
InChIInChI=1S/C13H19NO3/c1-10(15)8-14-9-11-4-2-5-12-13(11)17-7-3-6-16-12/h2,4-5,10,14-15H,3,6-9H2,1H3/t10-/m1/s1
InChIKeyDVLXRNGHZMNPNM-SNVBAGLBSA-N
XLogP1.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 111448954
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467932
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol (CID 93187641) is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol is C[C@@H](O)CNCc1cccc2c1OCCCO2.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol?
The InChIKey is DVLXRNGHZMNPNM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(15)8-14-9-11-4-2-5-12-13(11)17-7-3-6-16-12/h2,4-5,10,14-15H,3,6-9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol?
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol is sourced from PubChem (CID 93187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).