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

C10H20N2 — CID 10104379

IUPAC2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCC1CCCCC(N)=N1
InChIInChI=1S/C10H20N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3,(H2,11,12)
InChIKeyLXZWIIJORJEBKG-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.48
Rot. Bonds3

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

2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 10104379) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID10104379
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCC1CCCCC(N)=N1
InChIInChI=1S/C10H20N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3,(H2,11,12)
InChIKeyLXZWIIJORJEBKG-UHFFFAOYSA-N
XLogP2.48
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 10104379) is 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCC1CCCCC(N)=N1.
What is the InChIKey of 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is LXZWIIJORJEBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3,(H2,11,12).
What are the key properties of 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 168.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 10104379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).