benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine

C17H27N — CID 143848300

IUPACbenzene;cyclohexa-1,3-diene;2-methylbutan-2-amine
SMILESC1=CCCC=C1.CCC(C)(C)N.c1ccccc1
InChIInChI=1S/C6H8.C6H6.C5H13N/c2*1-2-4-6-5-3-1;1-4-5(2,3)6/h1-4H,5-6H2;1-6H;4,6H2,1-3H3
InChIKeyLVMRBHUEDAFDLA-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.71
Rot. Bonds1

About benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine

benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine (PubChem CID 143848300) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine.

Molecular Properties

Compound Namebenzene;cyclohexa-1,3-diene;2-methylbutan-2-amine
PubChem CID143848300
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Namebenzene;cyclohexa-1,3-diene;2-methylbutan-2-amine
SMILESC1=CCCC=C1.CCC(C)(C)N.c1ccccc1
InChIInChI=1S/C6H8.C6H6.C5H13N/c2*1-2-4-6-5-3-1;1-4-5(2,3)6/h1-4H,5-6H2;1-6H;4,6H2,1-3H3
InChIKeyLVMRBHUEDAFDLA-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine?
The IUPAC name of benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine (CID 143848300) is benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine.
What is the SMILES notation for benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine?
The canonical SMILES for benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine is C1=CCCC=C1.CCC(C)(C)N.c1ccccc1.
What is the InChIKey of benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine?
The InChIKey is LVMRBHUEDAFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.C6H6.C5H13N/c2*1-2-4-6-5-3-1;1-4-5(2,3)6/h1-4H,5-6H2;1-6H;4,6H2,1-3H3.
What are the key properties of benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine?
benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine has a molecular weight of 245.41 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexa-1,3-diene;2-methylbutan-2-amine is sourced from PubChem (CID 143848300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).