2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene

C22H23NO2 — CID 20555060

IUPAC2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(NCc1ccccc1)Oc1ccccc1O.c1ccc2c(c1)C2
InChIInChI=1S/C15H17NO2.C7H6/c1-12(16-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17;1-2-4-7-5-6(7)3-1/h2-10,12,16-17H,11H2,1H3;1-4H,5H2
InChIKeyJWCQYZUBMYZRBY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.50
Rot. Bonds5

About 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene

2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 20555060) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID20555060
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(NCc1ccccc1)Oc1ccccc1O.c1ccc2c(c1)C2
InChIInChI=1S/C15H17NO2.C7H6/c1-12(16-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17;1-2-4-7-5-6(7)3-1/h2-10,12,16-17H,11H2,1H3;1-4H,5H2
InChIKeyJWCQYZUBMYZRBY-UHFFFAOYSA-N
XLogP4.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(benzylamino)ethyl hydrogen sulfite
CID 57130013
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CID 21482241
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CID 173405128
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(benzylamino)-methoxymethanol
CID 154551883
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
N-benzylpropan-2-amine;propan-2-yloxybenzene
CID 169144448
ethane;methyl 2-(benzylamino)propanoate
CID 91349755

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene (CID 20555060) is 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene is CC(NCc1ccccc1)Oc1ccccc1O.c1ccc2c(c1)C2.
What is the InChIKey of 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is JWCQYZUBMYZRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2.C7H6/c1-12(16-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17;1-2-4-7-5-6(7)3-1/h2-10,12,16-17H,11H2,1H3;1-4H,5H2.
What are the key properties of 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene?
2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 333.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylamino)ethoxy]phenol;bicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 20555060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).