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

C13H15Cl2NO — CID 4380

IUPAC3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO/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
InChIKeyBTFHLQRNAMSNLC-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.33
Rot. Bonds6

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

3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine (PubChem CID 4380) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
PubChem CID4380
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO/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
InChIKeyBTFHLQRNAMSNLC-UHFFFAOYSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.33
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?
The IUPAC name of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine (CID 4380) is 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine is C#CCN(C)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine?
The InChIKey is BTFHLQRNAMSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/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.
What are the key properties of 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine?
3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine has a molecular weight of 272.18 g/mol, XLogP of 3.33, 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 is sourced from PubChem (CID 4380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).