1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one

C14H23NO — CID 143113321

IUPAC1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one
SMILESCCC(=O)CCN(C)CC1=CCCCC=C1
InChIInChI=1S/C14H23NO/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13/h6,8-9H,3-5,7,10-12H2,1-2H3
InChIKeyGASRHAUHZCKABL-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.95
Rot. Bonds6

About 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one

1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one (PubChem CID 143113321) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one.

Molecular Properties

Compound Name1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one
PubChem CID143113321
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one
SMILESCCC(=O)CCN(C)CC1=CCCCC=C1
InChIInChI=1S/C14H23NO/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13/h6,8-9H,3-5,7,10-12H2,1-2H3
InChIKeyGASRHAUHZCKABL-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one?
The IUPAC name of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one (CID 143113321) is 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one.
What is the SMILES notation for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one?
The canonical SMILES for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one is CCC(=O)CCN(C)CC1=CCCCC=C1.
What is the InChIKey of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one?
The InChIKey is GASRHAUHZCKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13/h6,8-9H,3-5,7,10-12H2,1-2H3.
What are the key properties of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one?
1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one has a molecular weight of 221.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one is sourced from PubChem (CID 143113321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).