3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride

C13H16Cl3NO — CID 28767

IUPAC3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
SMILESC#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C13H15Cl2NO.ClH/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15;/h1,5-6,10H,4,7-9H2,2H3;1H
InChIKeyBBAZDLONIUABKI-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.75
Rot. Bonds6

About 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride

3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride (PubChem CID 28767) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
PubChem CID28767
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC Name3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
SMILESC#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C13H15Cl2NO.ClH/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15;/h1,5-6,10H,4,7-9H2,2H3;1H
InChIKeyBBAZDLONIUABKI-UHFFFAOYSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride (CID 28767) is 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride is C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The InChIKey is BBAZDLONIUABKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO.ClH/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15;/h1,5-6,10H,4,7-9H2,2H3;1H.
What are the key properties of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride has a molecular weight of 308.64 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride is sourced from PubChem (CID 28767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).