(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol

C19H23NO4 — CID 95579602

IUPAC(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
SMILESCOc1ccccc1[C@H](O)CNCc1cccc2c1OCCCO2
InChIInChI=1S/C19H23NO4/c1-22-17-8-3-2-7-15(17)16(21)13-20-12-14-6-4-9-18-19(14)24-11-5-10-23-18/h2-4,6-9,16,20-21H,5,10-13H2,1H3/t16-/m1/s1
InChIKeyZARMHGGKXSAOMJ-MRXNPFEDSA-N
MW329.40 g/mol
LogP2.68
Rot. Bonds6

About (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol

(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol (PubChem CID 95579602) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
PubChem CID95579602
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
SMILESCOc1ccccc1[C@H](O)CNCc1cccc2c1OCCCO2
InChIInChI=1S/C19H23NO4/c1-22-17-8-3-2-7-15(17)16(21)13-20-12-14-6-4-9-18-19(14)24-11-5-10-23-18/h2-4,6-9,16,20-21H,5,10-13H2,1H3/t16-/m1/s1
InChIKeyZARMHGGKXSAOMJ-MRXNPFEDSA-N
XLogP2.68
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol with MolForge

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Related Compounds

1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 111448954
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
CID 95299073
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
2-[(2-methoxyphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111118595
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol (CID 95579602) is (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol is COc1ccccc1[C@H](O)CNCc1cccc2c1OCCCO2.
What is the InChIKey of (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol?
The InChIKey is ZARMHGGKXSAOMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO4/c1-22-17-8-3-2-7-15(17)16(21)13-20-12-14-6-4-9-18-19(14)24-11-5-10-23-18/h2-4,6-9,16,20-21H,5,10-13H2,1H3/t16-/m1/s1.
What are the key properties of (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol?
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol has a molecular weight of 329.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol is sourced from PubChem (CID 95579602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).