3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline

C11H15NO — CID 97034249

IUPAC3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline
SMILESC[C@H]1C[C@@H]1COc1cccc(N)c1
InChIInChI=1S/C11H15NO/c1-8-5-9(8)7-13-11-4-2-3-10(12)6-11/h2-4,6,8-9H,5,7,12H2,1H3/t8-,9+/m0/s1
InChIKeyFGKSZIXQCKFVBB-DTWKUNHWSA-N
MW177.25 g/mol
LogP2.30
Rot. Bonds3

About 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline

3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline (PubChem CID 97034249) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline.

Molecular Properties

Compound Name3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline
PubChem CID97034249
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline
SMILESC[C@H]1C[C@@H]1COc1cccc(N)c1
InChIInChI=1S/C11H15NO/c1-8-5-9(8)7-13-11-4-2-3-10(12)6-11/h2-4,6,8-9H,5,7,12H2,1H3/t8-,9+/m0/s1
InChIKeyFGKSZIXQCKFVBB-DTWKUNHWSA-N
XLogP2.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline?
The IUPAC name of 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline (CID 97034249) is 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline.
What is the SMILES notation for 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline?
The canonical SMILES for 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline is C[C@H]1C[C@@H]1COc1cccc(N)c1.
What is the InChIKey of 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline?
The InChIKey is FGKSZIXQCKFVBB-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-5-9(8)7-13-11-4-2-3-10(12)6-11/h2-4,6,8-9H,5,7,12H2,1H3/t8-,9+/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline?
3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline has a molecular weight of 177.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline is sourced from PubChem (CID 97034249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).