(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol

C16H25NO4 — CID 97086982

IUPAC(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H25NO4/c1-16(7-8-18,12-19-2)17-11-13-5-3-6-14-15(13)21-10-4-9-20-14/h3,5-6,17-18H,4,7-12H2,1-2H3/t16-/m0/s1
InChIKeyMDFPWRLYGFEJTK-INIZCTEOSA-N
MW295.38 g/mol
LogP1.73
Rot. Bonds7

About (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol

(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol (PubChem CID 97086982) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
PubChem CID97086982
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H25NO4/c1-16(7-8-18,12-19-2)17-11-13-5-3-6-14-15(13)21-10-4-9-20-14/h3,5-6,17-18H,4,7-12H2,1-2H3/t16-/m0/s1
InChIKeyMDFPWRLYGFEJTK-INIZCTEOSA-N
XLogP1.73
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol with MolForge

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Related Compounds

(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 111432902
3-(1H-indol-4-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 111824960
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol (CID 97086982) is (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol is COC[C@](C)(CCO)NCc1cccc2c1OCCCO2.
What is the InChIKey of (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol?
The InChIKey is MDFPWRLYGFEJTK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(7-8-18,12-19-2)17-11-13-5-3-6-14-15(13)21-10-4-9-20-14/h3,5-6,17-18H,4,7-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol?
(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 97086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).