1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine

C12H21N — CID 55254458

IUPAC1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine
SMILESCC1=C(CC(C)N)C(C)(C)CC=C1
InChIInChI=1S/C12H21N/c1-9-6-5-7-12(3,4)11(9)8-10(2)13/h5-6,10H,7-8,13H2,1-4H3
InChIKeyOGHYRRXUTUWKSQ-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.03
Rot. Bonds2

About 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine

1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine (PubChem CID 55254458) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine
PubChem CID55254458
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine
SMILESCC1=C(CC(C)N)C(C)(C)CC=C1
InChIInChI=1S/C12H21N/c1-9-6-5-7-12(3,4)11(9)8-10(2)13/h5-6,10H,7-8,13H2,1-4H3
InChIKeyOGHYRRXUTUWKSQ-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine?
The IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine (CID 55254458) is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine?
The canonical SMILES for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine is CC1=C(CC(C)N)C(C)(C)CC=C1.
What is the InChIKey of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine?
The InChIKey is OGHYRRXUTUWKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9-6-5-7-12(3,4)11(9)8-10(2)13/h5-6,10H,7-8,13H2,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine?
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine has a molecular weight of 179.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine is sourced from PubChem (CID 55254458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).