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

C10H20N2 — CID 18428431

IUPAC6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(C)C1CCCCN=C1N
InChIInChI=1S/C10H20N2/c1-3-8(2)9-6-4-5-7-12-10(9)11/h8-9H,3-7H2,1-2H3,(H2,11,12)
InChIKeyZCVSLTQXVOAYIQ-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.19
Rot. Bonds2

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

6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 18428431) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID18428431
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(C)C1CCCCN=C1N
InChIInChI=1S/C10H20N2/c1-3-8(2)9-6-4-5-7-12-10(9)11/h8-9H,3-7H2,1-2H3,(H2,11,12)
InChIKeyZCVSLTQXVOAYIQ-UHFFFAOYSA-N
XLogP2.19
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 18428431) is 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCC(C)C1CCCCN=C1N.
What is the InChIKey of 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ZCVSLTQXVOAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-3-8(2)9-6-4-5-7-12-10(9)11/h8-9H,3-7H2,1-2H3,(H2,11,12).
What are the key properties of 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 168.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 18428431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).