1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine

C13H17NO — CID 143205470

IUPAC1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
SMILESC#CCOC1=CC=C(CC(C)N)C=CC1
InChIInChI=1S/C13H17NO/c1-3-9-15-13-6-4-5-12(7-8-13)10-11(2)14/h1,4-5,7-8,11H,6,9-10,14H2,2H3
InChIKeyIFMMXHCNZYKFQF-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.14
Rot. Bonds4

About 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine

1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine (PubChem CID 143205470) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
PubChem CID143205470
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine
SMILESC#CCOC1=CC=C(CC(C)N)C=CC1
InChIInChI=1S/C13H17NO/c1-3-9-15-13-6-4-5-12(7-8-13)10-11(2)14/h1,4-5,7-8,11H,6,9-10,14H2,2H3
InChIKeyIFMMXHCNZYKFQF-UHFFFAOYSA-N
XLogP2.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The IUPAC name of 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine (CID 143205470) is 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The canonical SMILES for 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine is C#CCOC1=CC=C(CC(C)N)C=CC1.
What is the InChIKey of 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
The InChIKey is IFMMXHCNZYKFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-9-15-13-6-4-5-12(7-8-13)10-11(2)14/h1,4-5,7-8,11H,6,9-10,14H2,2H3.
What are the key properties of 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine?
1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine has a molecular weight of 203.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxycyclohepta-1,3,6-trien-1-yl)propan-2-amine is sourced from PubChem (CID 143205470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).