N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine

C11H17NO — CID 142806938

IUPACN-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCCNC1=CC=CC(C)(OC)C=C1
InChIInChI=1S/C11H17NO/c1-4-12-10-6-5-8-11(2,13-3)9-7-10/h5-9,12H,4H2,1-3H3
InChIKeyXHRCXYSRMQKSQV-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds3

About N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine

N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 142806938) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID142806938
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCCNC1=CC=CC(C)(OC)C=C1
InChIInChI=1S/C11H17NO/c1-4-12-10-6-5-8-11(2,13-3)9-7-10/h5-9,12H,4H2,1-3H3
InChIKeyXHRCXYSRMQKSQV-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine (CID 142806938) is N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine is CCNC1=CC=CC(C)(OC)C=C1.
What is the InChIKey of N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is XHRCXYSRMQKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-12-10-6-5-8-11(2,13-3)9-7-10/h5-9,12H,4H2,1-3H3.
What are the key properties of N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine?
N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 179.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-5-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142806938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).