2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline

C16H17NO — CID 97035020

IUPAC2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline
SMILESNc1ccccc1OC[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C16H17NO/c17-15-8-4-5-9-16(15)18-11-13-10-14(13)12-6-2-1-3-7-12/h1-9,13-14H,10-11,17H2/t13-,14+/m1/s1
InChIKeyNCZLOBMTIKIFRW-KGLIPLIRSA-N
MW239.32 g/mol
LogP3.45
Rot. Bonds4

About 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline

2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline (PubChem CID 97035020) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline.

Molecular Properties

Compound Name2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline
PubChem CID97035020
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline
SMILESNc1ccccc1OC[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C16H17NO/c17-15-8-4-5-9-16(15)18-11-13-10-14(13)12-6-2-1-3-7-12/h1-9,13-14H,10-11,17H2/t13-,14+/m1/s1
InChIKeyNCZLOBMTIKIFRW-KGLIPLIRSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.45
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 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline?
The IUPAC name of 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline (CID 97035020) is 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline.
What is the SMILES notation for 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline?
The canonical SMILES for 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline is Nc1ccccc1OC[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline?
The InChIKey is NCZLOBMTIKIFRW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17NO/c17-15-8-4-5-9-16(15)18-11-13-10-14(13)12-6-2-1-3-7-12/h1-9,13-14H,10-11,17H2/t13-,14+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline?
2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline has a molecular weight of 239.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline is sourced from PubChem (CID 97035020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).