N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine

C16H24BrNO2S — CID 106858272

IUPACN-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H24BrNO2S/c1-2-18-14(13-4-7-19-15(13)17)12-3-8-20-16(11-12)5-9-21-10-6-16/h4,7,12,14,18H,2-3,5-6,8-11H2,1H3
InChIKeyLZWRJPNFJJJKIV-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.39
Rot. Bonds4

About N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine

N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine (PubChem CID 106858272) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine
PubChem CID106858272
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC NameN-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H24BrNO2S/c1-2-18-14(13-4-7-19-15(13)17)12-3-8-20-16(11-12)5-9-21-10-6-16/h4,7,12,14,18H,2-3,5-6,8-11H2,1H3
InChIKeyLZWRJPNFJJJKIV-UHFFFAOYSA-N
XLogP4.39
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorofuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692724
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridin-2-yl)methyl]ethanamine
CID 79907507
[(2-bromofuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 106860112
N-[(2-chlorofuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692703
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrimidin-4-yl)methyl]ethanamine
CID 79909740
N-[(2-bromofuran-3-yl)-cyclobutylmethyl]ethanamine
CID 106858770
1-(2-chlorofuran-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106692730
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine
CID 79908127
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
N-[(2-methyl-4-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106755665
N-ethyl-2,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105018116

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine (CID 106858272) is N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine is CCNC(c1ccoc1Br)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The InChIKey is LZWRJPNFJJJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-2-18-14(13-4-7-19-15(13)17)12-3-8-20-16(11-12)5-9-21-10-6-16/h4,7,12,14,18H,2-3,5-6,8-11H2,1H3.
What are the key properties of N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine?
N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine has a molecular weight of 374.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine is sourced from PubChem (CID 106858272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).