4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine

C18H27NO — CID 123404024

IUPAC4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine
SMILESCCN(CC)C1=CC2OC(C)=CC(C(C)(C)C)=C2C=C1
InChIInChI=1S/C18H27NO/c1-7-19(8-2)14-9-10-15-16(18(4,5)6)11-13(3)20-17(15)12-14/h9-12,17H,7-8H2,1-6H3
InChIKeyQKTHBNDUHYZQCP-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.43
Rot. Bonds3

About 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine

4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine (PubChem CID 123404024) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine.

Molecular Properties

Compound Name4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine
PubChem CID123404024
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine
SMILESCCN(CC)C1=CC2OC(C)=CC(C(C)(C)C)=C2C=C1
InChIInChI=1S/C18H27NO/c1-7-19(8-2)14-9-10-15-16(18(4,5)6)11-13(3)20-17(15)12-14/h9-12,17H,7-8H2,1-6H3
InChIKeyQKTHBNDUHYZQCP-UHFFFAOYSA-N
XLogP4.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine?
The IUPAC name of 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine (CID 123404024) is 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine.
What is the SMILES notation for 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine?
The canonical SMILES for 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine is CCN(CC)C1=CC2OC(C)=CC(C(C)(C)C)=C2C=C1.
What is the InChIKey of 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine?
The InChIKey is QKTHBNDUHYZQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-7-19(8-2)14-9-10-15-16(18(4,5)6)11-13(3)20-17(15)12-14/h9-12,17H,7-8H2,1-6H3.
What are the key properties of 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine?
4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine has a molecular weight of 273.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N,N-diethyl-2-methyl-8aH-chromen-7-amine is sourced from PubChem (CID 123404024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).