2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine

C12H21N — CID 67704880

IUPAC2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine
SMILESCC1(C)C=C(C(C)(C)CN)C=CC1
InChIInChI=1S/C12H21N/c1-11(2)7-5-6-10(8-11)12(3,4)9-13/h5-6,8H,7,9,13H2,1-4H3
InChIKeyXVPCOCMEMKQGEO-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.88
Rot. Bonds2

About 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine

2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine (PubChem CID 67704880) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine
PubChem CID67704880
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine
SMILESCC1(C)C=C(C(C)(C)CN)C=CC1
InChIInChI=1S/C12H21N/c1-11(2)7-5-6-10(8-11)12(3,4)9-13/h5-6,8H,7,9,13H2,1-4H3
InChIKeyXVPCOCMEMKQGEO-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine?
The IUPAC name of 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine (CID 67704880) is 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine is CC1(C)C=C(C(C)(C)CN)C=CC1.
What is the InChIKey of 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine?
The InChIKey is XVPCOCMEMKQGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2)7-5-6-10(8-11)12(3,4)9-13/h5-6,8H,7,9,13H2,1-4H3.
What are the key properties of 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine?
2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexa-1,5-dien-1-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 67704880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).