3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine

C18H26ClNO — CID 66357801

IUPAC3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine
SMILESCCCNC1CC(Oc2ccc(Cl)c(C)c2)C12CCCC2
InChIInChI=1S/C18H26ClNO/c1-3-10-20-16-12-17(18(16)8-4-5-9-18)21-14-6-7-15(19)13(2)11-14/h6-7,11,16-17,20H,3-5,8-10,12H2,1-2H3
InChIKeyBIBPQPOBSUVIFL-UHFFFAOYSA-N
MW307.86 g/mol
LogP4.73
Rot. Bonds5

About 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine

3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine (PubChem CID 66357801) has the molecular formula C18H26ClNO and a molecular weight of 307.86 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine
PubChem CID66357801
Molecular FormulaC18H26ClNO
Molecular Weight307.86 g/mol
Exact Mass307.17
IUPAC Name3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine
SMILESCCCNC1CC(Oc2ccc(Cl)c(C)c2)C12CCCC2
InChIInChI=1S/C18H26ClNO/c1-3-10-20-16-12-17(18(16)8-4-5-9-18)21-14-6-7-15(19)13(2)11-14/h6-7,11,16-17,20H,3-5,8-10,12H2,1-2H3
InChIKeyBIBPQPOBSUVIFL-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66350711
3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66356846
3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 82717774
3-(2-chloro-4-fluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66351321
3-(4-chloro-3-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367315
3-(3,4-dimethylphenoxy)-2-ethyl-2-methyl-N-propylcyclobutan-1-amine
CID 66359337
N-ethyl-3-(4-methylphenoxy)spiro[3.4]octan-1-amine
CID 66359379
3-(5-chloro-2-methylphenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66350968
3-(2,4-dibromophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66352926
3-(2-chloro-4-methylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66350697
3-(4-chloro-3-fluorophenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 82717363
3-(2,3-difluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66350700

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine (CID 66357801) is 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine is CCCNC1CC(Oc2ccc(Cl)c(C)c2)C12CCCC2.
What is the InChIKey of 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine?
The InChIKey is BIBPQPOBSUVIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-3-10-20-16-12-17(18(16)8-4-5-9-18)21-14-6-7-15(19)13(2)11-14/h6-7,11,16-17,20H,3-5,8-10,12H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine?
3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine has a molecular weight of 307.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine is sourced from PubChem (CID 66357801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).