3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine

C9H18N2 — CID 45091819

IUPAC3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine
SMILESCC1CCCC(C)(C)N=C1N
InChIInChI=1S/C9H18N2/c1-7-5-4-6-9(2,3)11-8(7)10/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyQKJZUUAKJBAEQD-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.94
Rot. Bonds

About 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine

3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine (PubChem CID 45091819) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine.

Molecular Properties

Compound Name3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine
PubChem CID45091819
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine
SMILESCC1CCCC(C)(C)N=C1N
InChIInChI=1S/C9H18N2/c1-7-5-4-6-9(2,3)11-8(7)10/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyQKJZUUAKJBAEQD-UHFFFAOYSA-N
XLogP1.94
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine?
The IUPAC name of 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine (CID 45091819) is 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine.
What is the SMILES notation for 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine?
The canonical SMILES for 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine is CC1CCCC(C)(C)N=C1N.
What is the InChIKey of 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine?
The InChIKey is QKJZUUAKJBAEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-7-5-4-6-9(2,3)11-8(7)10/h7H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine?
3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine has a molecular weight of 154.26 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-3,4,5,6-tetrahydroazepin-2-amine is sourced from PubChem (CID 45091819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).