(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C17H24ClNOS — CID 107102855

IUPAC(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1c(Cl)cccc1C(N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24ClNOS/c1-12-14(3-2-4-15(12)18)16(19)13-5-8-20-17(11-13)6-9-21-10-7-17/h2-4,13,16H,5-11,19H2,1H3
InChIKeyQQESLLDVGVQMKX-UHFFFAOYSA-N
MW325.90 g/mol
LogP4.34
Rot. Bonds2

About (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 107102855) has the molecular formula C17H24ClNOS and a molecular weight of 325.90 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID107102855
Molecular FormulaC17H24ClNOS
Molecular Weight325.90 g/mol
Exact Mass325.13
IUPAC Name(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1c(Cl)cccc1C(N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24ClNOS/c1-12-14(3-2-4-15(12)18)16(19)13-5-8-20-17(11-13)6-9-21-10-7-17/h2-4,13,16H,5-11,19H2,1H3
InChIKeyQQESLLDVGVQMKX-UHFFFAOYSA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592
(2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915466
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106755669
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241
(2-chloro-3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010217
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016808
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018081

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 107102855) is (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is Cc1c(Cl)cccc1C(N)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is QQESLLDVGVQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-12-14(3-2-4-15(12)18)16(19)13-5-8-20-17(11-13)6-9-21-10-7-17/h2-4,13,16H,5-11,19H2,1H3.
What are the key properties of (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 325.90 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 107102855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).