2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine

C8H14ClNO — CID 90065447

IUPAC2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine
SMILESClCCNC[C@H]1OC[C@@H]2CC21
InChIInChI=1S/C8H14ClNO/c9-1-2-10-4-8-7-3-6(7)5-11-8/h6-8,10H,1-5H2/t6-,7?,8+/m0/s1
InChIKeyPVCPMVDPABBXOD-YPVSKDHRSA-N
MW175.66 g/mol
LogP0.85
Rot. Bonds4

About 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine

2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine (PubChem CID 90065447) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine
PubChem CID90065447
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine
SMILESClCCNC[C@H]1OC[C@@H]2CC21
InChIInChI=1S/C8H14ClNO/c9-1-2-10-4-8-7-3-6(7)5-11-8/h6-8,10H,1-5H2/t6-,7?,8+/m0/s1
InChIKeyPVCPMVDPABBXOD-YPVSKDHRSA-N
XLogP0.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine?
The IUPAC name of 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine (CID 90065447) is 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine is ClCCNC[C@H]1OC[C@@H]2CC21.
What is the InChIKey of 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine?
The InChIKey is PVCPMVDPABBXOD-YPVSKDHRSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-1-2-10-4-8-7-3-6(7)5-11-8/h6-8,10H,1-5H2/t6-,7?,8+/m0/s1.
What are the key properties of 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine?
2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine has a molecular weight of 175.66 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2S,5R)-3-oxabicyclo[3.1.0]hexan-2-yl]methyl]ethanamine is sourced from PubChem (CID 90065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).