1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine

C14H23NO — CID 91237475

IUPAC1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine
SMILESCC1C=CC=C(C(C)C)C(OCC(C)N)=C1
InChIInChI=1S/C14H23NO/c1-10(2)13-7-5-6-11(3)8-14(13)16-9-12(4)15/h5-8,10-12H,9,15H2,1-4H3
InChIKeyKCZWPVJIKUFTFU-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine

1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine (PubChem CID 91237475) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine.

Molecular Properties

Compound Name1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine
PubChem CID91237475
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine
SMILESCC1C=CC=C(C(C)C)C(OCC(C)N)=C1
InChIInChI=1S/C14H23NO/c1-10(2)13-7-5-6-11(3)8-14(13)16-9-12(4)15/h5-8,10-12H,9,15H2,1-4H3
InChIKeyKCZWPVJIKUFTFU-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine?
The IUPAC name of 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine (CID 91237475) is 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine.
What is the SMILES notation for 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine?
The canonical SMILES for 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine is CC1C=CC=C(C(C)C)C(OCC(C)N)=C1.
What is the InChIKey of 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine?
The InChIKey is KCZWPVJIKUFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(2)13-7-5-6-11(3)8-14(13)16-9-12(4)15/h5-8,10-12H,9,15H2,1-4H3.
What are the key properties of 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine?
1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine has a molecular weight of 221.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine is sourced from PubChem (CID 91237475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).