N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine

C11H16N2 — CID 129045664

IUPACN-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine
SMILESCCNCC1=NC(C)=CC(C)=C=C1
InChIInChI=1S/C11H16N2/c1-4-12-8-11-6-5-9(2)7-10(3)13-11/h6-7,12H,4,8H2,1-3H3
InChIKeyBXRLMDRMIWUVGR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.06
Rot. Bonds3

About N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine

N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine (PubChem CID 129045664) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine
PubChem CID129045664
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine
SMILESCCNCC1=NC(C)=CC(C)=C=C1
InChIInChI=1S/C11H16N2/c1-4-12-8-11-6-5-9(2)7-10(3)13-11/h6-7,12H,4,8H2,1-3H3
InChIKeyBXRLMDRMIWUVGR-UHFFFAOYSA-N
XLogP2.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine (CID 129045664) is N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine is CCNCC1=NC(C)=CC(C)=C=C1.
What is the InChIKey of N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine?
The InChIKey is BXRLMDRMIWUVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-12-8-11-6-5-9(2)7-10(3)13-11/h6-7,12H,4,8H2,1-3H3.
What are the key properties of N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine?
N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine has a molecular weight of 176.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine is sourced from PubChem (CID 129045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).