3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine

C17H21ClN2O — CID 105168932

IUPAC3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine
SMILESCCc1ccc(CC(N)C(C)Oc2cccc(Cl)c2)nc1
InChIInChI=1S/C17H21ClN2O/c1-3-13-7-8-15(20-11-13)10-17(19)12(2)21-16-6-4-5-14(18)9-16/h4-9,11-12,17H,3,10,19H2,1-2H3
InChIKeyALVKBWKEZAFIIF-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.63
Rot. Bonds6

About 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine

3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine (PubChem CID 105168932) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine
PubChem CID105168932
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine
SMILESCCc1ccc(CC(N)C(C)Oc2cccc(Cl)c2)nc1
InChIInChI=1S/C17H21ClN2O/c1-3-13-7-8-15(20-11-13)10-17(19)12(2)21-16-6-4-5-14(18)9-16/h4-9,11-12,17H,3,10,19H2,1-2H3
InChIKeyALVKBWKEZAFIIF-UHFFFAOYSA-N
XLogP3.63
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine (CID 105168932) is 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine is CCc1ccc(CC(N)C(C)Oc2cccc(Cl)c2)nc1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine?
The InChIKey is ALVKBWKEZAFIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-13-7-8-15(20-11-13)10-17(19)12(2)21-16-6-4-5-14(18)9-16/h4-9,11-12,17H,3,10,19H2,1-2H3.
What are the key properties of 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine?
3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine has a molecular weight of 304.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine is sourced from PubChem (CID 105168932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).