1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine

C12H21N — CID 23084977

IUPAC1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
SMILESCC(C)C1=CC=CCC1(N)C(C)C
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11,13)10(3)4/h5-7,9-10H,8,13H2,1-4H3
InChIKeyBOBKGTQNUBDSMP-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.88
Rot. Bonds2

About 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine

1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 23084977) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
PubChem CID23084977
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
SMILESCC(C)C1=CC=CCC1(N)C(C)C
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11,13)10(3)4/h5-7,9-10H,8,13H2,1-4H3
InChIKeyBOBKGTQNUBDSMP-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 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine (CID 23084977) is 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine is CC(C)C1=CC=CCC1(N)C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is BOBKGTQNUBDSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11,13)10(3)4/h5-7,9-10H,8,13H2,1-4H3.
What are the key properties of 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
1,2-di(propan-2-yl)cyclohexa-2,4-dien-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 1,2-di(propan-2-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).