N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H22N2O — CID 79507615

IUPACN-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCCO2)CC1
InChIInChI=1S/C12H22N2O/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14)
InChIKeyWHKKDEGTLYKDID-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.12
Rot. Bonds2

About N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79507615) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79507615
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCCO2)CC1
InChIInChI=1S/C12H22N2O/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14)
InChIKeyWHKKDEGTLYKDID-UHFFFAOYSA-N
XLogP2.12
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(azepan-2-ylidene)-1-(oxolan-2-yl)methanamine
CID 3372707
N-[[(2R)-oxolan-2-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
CID 6855045
N-[[(2R)-oxolan-2-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 6855046
4-(Azepan-2-ylidene)morpholin-4-ium
CID 7713739
N-[[(2S)-oxolan-2-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
CID 8259825
N-[[(2S)-oxolan-2-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 8259826
N-Methyl-N'-[(oxan-2-yl)methyl]guanidine
CID 62360271
N-methyl-N-(oxan-2-ylmethyl)propanimidamide
CID 63176375
N-methyl-N-(oxan-2-ylmethyl)butanimidamide
CID 63176376
N'-hydroxy-4-(oxan-2-ylmethylamino)butanimidamide
CID 77030794
N'-hydroxy-5-(oxan-2-ylmethylamino)pentanimidamide
CID 77032731
N-(3-morpholin-4-ylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909100

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79507615) is N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1CCN=C(NCC2CCCCO2)CC1.
What is the InChIKey of N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is WHKKDEGTLYKDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14).
What are the key properties of N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 210.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).