N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H22N2O2 — CID 104760890

IUPACN-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOC1(CNC2=NCCCCC2)CCOC1
InChIInChI=1S/C12H22N2O2/c1-15-12(6-8-16-10-12)9-14-11-5-3-2-4-7-13-11/h2-10H2,1H3,(H,13,14)
InChIKeyVMKGQHGFAUKIBP-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.35
Rot. Bonds3

About N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 104760890) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID104760890
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOC1(CNC2=NCCCCC2)CCOC1
InChIInChI=1S/C12H22N2O2/c1-15-12(6-8-16-10-12)9-14-11-5-3-2-4-7-13-11/h2-10H2,1H3,(H,13,14)
InChIKeyVMKGQHGFAUKIBP-UHFFFAOYSA-N
XLogP1.35
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyloxolan-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 80170982
N-[(3-methoxyoxolan-3-yl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 104760800
N-[(3-methoxyoxolan-3-yl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 104760801
3-[(2,3,4,5-Tetrahydropyridin-6-ylamino)methyl]oxolan-3-ol
CID 106100574
3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
CID 106100596
2-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]oxolan-3-ol
CID 106101059
4-methoxy-2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-2-ol
CID 106254767
N'-hydroxy-5-[(3-methoxyoxolan-3-yl)methylamino]pentanimidamide
CID 113450352

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 104760890) is N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is COC1(CNC2=NCCCCC2)CCOC1.
What is the InChIKey of N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VMKGQHGFAUKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-15-12(6-8-16-10-12)9-14-11-5-3-2-4-7-13-11/h2-10H2,1H3,(H,13,14).
What are the key properties of N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 226.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyoxolan-3-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 104760890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).