N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine

C12H21N — CID 130224302

IUPACN,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
SMILESCC(C)NC1=C(C(C)C)C=CCC1
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyUWBVWKSGDGXNPW-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.24
Rot. Bonds3

About N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine

N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 130224302) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
PubChem CID130224302
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
SMILESCC(C)NC1=C(C(C)C)C=CCC1
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyUWBVWKSGDGXNPW-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine (CID 130224302) is N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine is CC(C)NC1=C(C(C)C)C=CCC1.
What is the InChIKey of N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is UWBVWKSGDGXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5,7,9-10,13H,6,8H2,1-4H3.
What are the key properties of N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine?
N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 179.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130224302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).