1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine

C16H28N2 — CID 142289214

IUPAC1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine
SMILESCCC(C)C1(C)C=CN=C(CC(C)(N)CC)C=C1
InChIInChI=1S/C16H28N2/c1-6-13(3)15(4)9-8-14(18-11-10-15)12-16(5,17)7-2/h8-11,13H,6-7,12,17H2,1-5H3
InChIKeyBVDMMCBPYSDHFD-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.08
Rot. Bonds5

About 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine

1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine (PubChem CID 142289214) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine.

Molecular Properties

Compound Name1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine
PubChem CID142289214
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine
SMILESCCC(C)C1(C)C=CN=C(CC(C)(N)CC)C=C1
InChIInChI=1S/C16H28N2/c1-6-13(3)15(4)9-8-14(18-11-10-15)12-16(5,17)7-2/h8-11,13H,6-7,12,17H2,1-5H3
InChIKeyBVDMMCBPYSDHFD-UHFFFAOYSA-N
XLogP4.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine?
The IUPAC name of 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine (CID 142289214) is 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine.
What is the SMILES notation for 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine?
The canonical SMILES for 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine is CCC(C)C1(C)C=CN=C(CC(C)(N)CC)C=C1.
What is the InChIKey of 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine?
The InChIKey is BVDMMCBPYSDHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-13(3)15(4)9-8-14(18-11-10-15)12-16(5,17)7-2/h8-11,13H,6-7,12,17H2,1-5H3.
What are the key properties of 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine?
1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine has a molecular weight of 248.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butan-2-yl-5-methylazepin-2-yl)-2-methylbutan-2-amine is sourced from PubChem (CID 142289214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).