5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

C17H25ClN2O — CID 79539259

IUPAC5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESCOc1ccc(Cl)cc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C17H25ClN2O/c1-21-17-9-8-12(18)11-16(17)20-15-6-3-2-5-13(15)14-7-4-10-19-14/h8-9,11,13-15,19-20H,2-7,10H2,1H3
InChIKeyBZZNEAFRFDJBGE-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.07
Rot. Bonds4

About 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (PubChem CID 79539259) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
PubChem CID79539259
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESCOc1ccc(Cl)cc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C17H25ClN2O/c1-21-17-9-8-12(18)11-16(17)20-15-6-3-2-5-13(15)14-7-4-10-19-14/h8-9,11,13-15,19-20H,2-7,10H2,1H3
InChIKeyBZZNEAFRFDJBGE-UHFFFAOYSA-N
XLogP4.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The IUPAC name of 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (CID 79539259) is 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.
What is the SMILES notation for 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The canonical SMILES for 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is COc1ccc(Cl)cc1NC1CCCCC1C1CCCN1.
What is the InChIKey of 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The InChIKey is BZZNEAFRFDJBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-21-17-9-8-12(18)11-16(17)20-15-6-3-2-5-13(15)14-7-4-10-19-14/h8-9,11,13-15,19-20H,2-7,10H2,1H3.
What are the key properties of 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline has a molecular weight of 308.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is sourced from PubChem (CID 79539259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).