2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H20N2 — CID 18428443

IUPAC2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)(C)C1CCCCC(N)=N1
InChIInChI=1S/C10H20N2/c1-10(2,3)8-6-4-5-7-9(11)12-8/h8H,4-7H2,1-3H3,(H2,11,12)
InChIKeyDQICJMOQJJWVOR-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.33
Rot. Bonds

About 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 18428443) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID18428443
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)(C)C1CCCCC(N)=N1
InChIInChI=1S/C10H20N2/c1-10(2,3)8-6-4-5-7-9(11)12-8/h8H,4-7H2,1-3H3,(H2,11,12)
InChIKeyDQICJMOQJJWVOR-UHFFFAOYSA-N
XLogP2.33
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 18428443) is 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)(C)C1CCCCC(N)=N1.
What is the InChIKey of 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is DQICJMOQJJWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-10(2,3)8-6-4-5-7-9(11)12-8/h8H,4-7H2,1-3H3,(H2,11,12).
What are the key properties of 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 168.28 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 18428443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).