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

C14H19NO — CID 62573056

IUPAC2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO/c1-5-8-15-10-13(4)16-14-7-6-11(2)12(3)9-14/h1,6-7,9,13,15H,8,10H2,2-4H3
InChIKeyWHYOBRSHALAPJQ-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.29
Rot. Bonds5

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

2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 62573056) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID62573056
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO/c1-5-8-15-10-13(4)16-14-7-6-11(2)12(3)9-14/h1,6-7,9,13,15H,8,10H2,2-4H3
InChIKeyWHYOBRSHALAPJQ-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine (CID 62573056) is 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is WHYOBRSHALAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-8-15-10-13(4)16-14-7-6-11(2)12(3)9-14/h1,6-7,9,13,15H,8,10H2,2-4H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine?
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 217.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62573056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).