(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol

C16H23NO4 — CID 753773

IUPAC(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
SMILESCC1(C)C[C@](O)(CNCc2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C16H23NO4/c1-15(2)9-16(18,5-6-21-15)10-17-8-12-3-4-13-14(7-12)20-11-19-13/h3-4,7,17-18H,5-6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyYUFGVAYYXDAHKF-INIZCTEOSA-N
MW293.36 g/mol
LogP1.83
Rot. Bonds4

About (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol

(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol (PubChem CID 753773) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
PubChem CID753773
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
SMILESCC1(C)C[C@](O)(CNCc2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C16H23NO4/c1-15(2)9-16(18,5-6-21-15)10-17-8-12-3-4-13-14(7-12)20-11-19-13/h3-4,7,17-18H,5-6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyYUFGVAYYXDAHKF-INIZCTEOSA-N
XLogP1.83
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2,2-dimethyloxan-4-ol
CID 2902360
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
1-(1,3-benzodioxol-5-yl)-N-[(3-ethyloxetan-3-yl)methyl]methanamine
CID 71853567
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
CID 41076145
[1-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexyl]methanol
CID 81411910
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol?
The IUPAC name of (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol (CID 753773) is (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol.
What is the SMILES notation for (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol?
The canonical SMILES for (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol is CC1(C)C[C@](O)(CNCc2ccc3c(c2)OCO3)CCO1.
What is the InChIKey of (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol?
The InChIKey is YUFGVAYYXDAHKF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2)9-16(18,5-6-21-15)10-17-8-12-3-4-13-14(7-12)20-11-19-13/h3-4,7,17-18H,5-6,8-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol?
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol has a molecular weight of 293.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 753773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).