N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine

C10H20N2O — CID 134828864

IUPACN-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1CC[C@H]2NC[C@H]2O1
InChIInChI=1S/C10H20N2O/c1-2-5-11-6-8-3-4-9-10(13-8)7-12-9/h8-12H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeySXXNBWZJYZOSNS-IVZWLZJFSA-N
MW184.28 g/mol
LogP0.51
Rot. Bonds4

About N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine

N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine (PubChem CID 134828864) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine
PubChem CID134828864
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC NameN-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1CC[C@H]2NC[C@H]2O1
InChIInChI=1S/C10H20N2O/c1-2-5-11-6-8-3-4-9-10(13-8)7-12-9/h8-12H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeySXXNBWZJYZOSNS-IVZWLZJFSA-N
XLogP0.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine (CID 134828864) is N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine is CCCNC[C@@H]1CC[C@H]2NC[C@H]2O1.
What is the InChIKey of N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine?
The InChIKey is SXXNBWZJYZOSNS-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H20N2O/c1-2-5-11-6-8-3-4-9-10(13-8)7-12-9/h8-12H,2-7H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine?
N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine has a molecular weight of 184.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,6R)-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 134828864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).