3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine

C17H30N2 — CID 167020091

IUPAC3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine
SMILESCCC(C)C1(C)C=CN=C(CC(N)(CC)CC)C=C1
InChIInChI=1S/C17H30N2/c1-6-14(4)16(5)10-9-15(19-12-11-16)13-17(18,7-2)8-3/h9-12,14H,6-8,13,18H2,1-5H3
InChIKeySJMRECAVQUWGQU-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.47
Rot. Bonds6

About 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine

3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine (PubChem CID 167020091) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine
PubChem CID167020091
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine
SMILESCCC(C)C1(C)C=CN=C(CC(N)(CC)CC)C=C1
InChIInChI=1S/C17H30N2/c1-6-14(4)16(5)10-9-15(19-12-11-16)13-17(18,7-2)8-3/h9-12,14H,6-8,13,18H2,1-5H3
InChIKeySJMRECAVQUWGQU-UHFFFAOYSA-N
XLogP4.47
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine?
The IUPAC name of 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine (CID 167020091) is 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine?
The canonical SMILES for 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine is CCC(C)C1(C)C=CN=C(CC(N)(CC)CC)C=C1.
What is the InChIKey of 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine?
The InChIKey is SJMRECAVQUWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-6-14(4)16(5)10-9-15(19-12-11-16)13-17(18,7-2)8-3/h9-12,14H,6-8,13,18H2,1-5H3.
What are the key properties of 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine?
3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine has a molecular weight of 262.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butan-2-yl-5-methylazepin-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 167020091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).