1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C17H24BrNOS — CID 79907540

IUPAC1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCNC(c1cccc(Br)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24BrNOS/c1-19-16(13-3-2-4-15(18)11-13)14-5-8-20-17(12-14)6-9-21-10-7-17/h2-4,11,14,16,19H,5-10,12H2,1H3
InChIKeyKEKCYZSULSXBGR-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.40
Rot. Bonds3

About 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79907540) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79907540
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC Name1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCNC(c1cccc(Br)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24BrNOS/c1-19-16(13-3-2-4-15(18)11-13)14-5-8-20-17(12-14)6-9-21-10-7-17/h2-4,11,14,16,19H,5-10,12H2,1H3
InChIKeyKEKCYZSULSXBGR-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-methylphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914625
[(3-iodophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105326001
1-(3-fluorophenyl)-N-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79906920
1-(5-bromothiophen-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914771
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79909488
1-(3-ethylthiophen-2-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105017996
1-(2-chlorofuran-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106692730
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105167581
N-methyl-1-(2-methyl-4-pyridinyl)-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 106755656
1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105170872
1-(3,4-difluorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914897
1-(3,4-dichlorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81491757

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 79907540) is 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is CNC(c1cccc(Br)c1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is KEKCYZSULSXBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-19-16(13-3-2-4-15(18)11-13)14-5-8-20-17(12-14)6-9-21-10-7-17/h2-4,11,14,16,19H,5-10,12H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 370.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79907540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).