(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol

C15H23NO4 — CID 169210448

IUPAC(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCOc1ccc(CN[C@H]2COC(C)(C)OC[C@@H]2O)cc1
InChIInChI=1S/C15H23NO4/c1-15(2)19-9-13(14(17)10-20-15)16-8-11-4-6-12(18-3)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyNOUYGAJRYLHWJU-KBPBESRZSA-N
MW281.35 g/mol
LogP1.30
Rot. Bonds4

About (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol

(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol (PubChem CID 169210448) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol
PubChem CID169210448
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCOc1ccc(CN[C@H]2COC(C)(C)OC[C@@H]2O)cc1
InChIInChI=1S/C15H23NO4/c1-15(2)19-9-13(14(17)10-20-15)16-8-11-4-6-12(18-3)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyNOUYGAJRYLHWJU-KBPBESRZSA-N
XLogP1.30
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 39345640
cis-(1R,2S)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 93317511
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
CID 71457986
N-[(4-methoxyphenyl)methyl]-2-oxaspiro[4.5]decan-4-amine
CID 159638665
N-[[3-hydroxy-4-[(4-methoxyphenyl)methylamino]oxolan-2-yl]methyl]methanesulfonamide
CID 162789736
2-N-[(4-methoxyphenyl)methyl]-1-N-methylcyclohexane-1,2-diamine
CID 167008714
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
N-[(4-methoxyphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79898310
N-[(4-methoxyphenyl)methyl]-2-propylcyclopropan-1-amine;hydrochloride
CID 115664685
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
(3S,4R)-4-[(4-fluorophenyl)methylamino]oxolan-3-ol
CID 93384215

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol?
The IUPAC name of (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol (CID 169210448) is (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol.
What is the SMILES notation for (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol?
The canonical SMILES for (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol is COc1ccc(CN[C@H]2COC(C)(C)OC[C@@H]2O)cc1.
What is the InChIKey of (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol?
The InChIKey is NOUYGAJRYLHWJU-KBPBESRZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2)19-9-13(14(17)10-20-15)16-8-11-4-6-12(18-3)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol?
(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol has a molecular weight of 281.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol is sourced from PubChem (CID 169210448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).