(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C20H30N2O2 — CID 98895506

IUPAC(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCN(C)[C@H]1CCOC2(CCN(Cc3ccc4c(c3)CCO4)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-21(2)18-6-12-24-20(14-18)7-9-22(10-8-20)15-16-3-4-19-17(13-16)5-11-23-19/h3-4,13,18H,5-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyIWZMNDQMPKINCF-SFHVURJKSA-N
MW330.47 g/mol
LogP2.70
Rot. Bonds3

About (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 98895506) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID98895506
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCN(C)[C@H]1CCOC2(CCN(Cc3ccc4c(c3)CCO4)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-21(2)18-6-12-24-20(14-18)7-9-22(10-8-20)15-16-3-4-19-17(13-16)5-11-23-19/h3-4,13,18H,5-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyIWZMNDQMPKINCF-SFHVURJKSA-N
XLogP2.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane
CID 122139654
(3R)-8-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371282
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
(3R)-8-(furan-3-ylmethyl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371272
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129007714
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984704

Frequently Asked Questions

What is the IUPAC name of (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 98895506) is (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is CN(C)[C@H]1CCOC2(CCN(Cc3ccc4c(c3)CCO4)CC2)C1.
What is the InChIKey of (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is IWZMNDQMPKINCF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-21(2)18-6-12-24-20(14-18)7-9-22(10-8-20)15-16-3-4-19-17(13-16)5-11-23-19/h3-4,13,18H,5-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 330.47 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 98895506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).