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

C11H22N2 — CID 3271879

IUPACN-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCC(C)NC1=NCCCCC1
InChIInChI=1S/C11H22N2/c1-3-7-10(2)13-11-8-5-4-6-9-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyUTQNJVKCXXRGSX-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.74
Rot. Bonds3

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

N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 3271879) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID3271879
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCC(C)NC1=NCCCCC1
InChIInChI=1S/C11H22N2/c1-3-7-10(2)13-11-8-5-4-6-9-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyUTQNJVKCXXRGSX-UHFFFAOYSA-N
XLogP2.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 3271879) is N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCC(C)NC1=NCCCCC1.
What is the InChIKey of N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is UTQNJVKCXXRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-3-7-10(2)13-11-8-5-4-6-9-12-11/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 182.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 3271879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).