4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine

C12H19N — CID 123251097

IUPAC4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine
SMILESCC1=CC=CCC=C1CCC(C)N
InChIInChI=1S/C12H19N/c1-10-6-4-3-5-7-12(10)9-8-11(2)13/h3-4,6-7,11H,5,8-9,13H2,1-2H3
InChIKeyGRUSLYKBNJAZIZ-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.95
Rot. Bonds3

About 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine

4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine (PubChem CID 123251097) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine.

Molecular Properties

Compound Name4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine
PubChem CID123251097
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine
SMILESCC1=CC=CCC=C1CCC(C)N
InChIInChI=1S/C12H19N/c1-10-6-4-3-5-7-12(10)9-8-11(2)13/h3-4,6-7,11H,5,8-9,13H2,1-2H3
InChIKeyGRUSLYKBNJAZIZ-UHFFFAOYSA-N
XLogP2.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine?
The IUPAC name of 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine (CID 123251097) is 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine.
What is the SMILES notation for 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine?
The canonical SMILES for 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine is CC1=CC=CCC=C1CCC(C)N.
What is the InChIKey of 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine?
The InChIKey is GRUSLYKBNJAZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10-6-4-3-5-7-12(10)9-8-11(2)13/h3-4,6-7,11H,5,8-9,13H2,1-2H3.
What are the key properties of 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine?
4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine has a molecular weight of 177.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methylcyclohepta-1,4,6-trien-1-yl)butan-2-amine is sourced from PubChem (CID 123251097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).