(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine

C16H25NO — CID 10933832

IUPAC(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine
SMILESCCC[C@@H](O/N=C/C(CC)CC)c1ccccc1
InChIInChI=1S/C16H25NO/c1-4-10-16(15-11-8-7-9-12-15)18-17-13-14(5-2)6-3/h7-9,11-14,16H,4-6,10H2,1-3H3/b17-13+/t16-/m1/s1
InChIKeyKATDJLHLHMSUSI-VAFHRPCXSA-N
MW247.38 g/mol
LogP4.97
Rot. Bonds8

About (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine

(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine (PubChem CID 10933832) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine.

Molecular Properties

Compound Name(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine
PubChem CID10933832
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine
SMILESCCC[C@@H](O/N=C/C(CC)CC)c1ccccc1
InChIInChI=1S/C16H25NO/c1-4-10-16(15-11-8-7-9-12-15)18-17-13-14(5-2)6-3/h7-9,11-14,16H,4-6,10H2,1-3H3/b17-13+/t16-/m1/s1
InChIKeyKATDJLHLHMSUSI-VAFHRPCXSA-N
XLogP4.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, O-(phenylmethyl)oxime
CID 18803
3-Bromo-5-phenyl-4,5-dihydroisoxazole
CID 13228169
5-Phenyl-3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole
CID 15445647
5-Phenyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 44585631
5-Phenyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
CID 44585632
5-Phenyl-3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole;hydrochloride
CID 44585655
5-(2-Fluorophenyl)-4,5-dihydroisoxazole
CID 129838346
N-phenylmethoxymethanimine
CID 561610
O-benzylbenzaldoxime
CID 561973
4-Benzyl-4,5-dihydroisoxazole
CID 562962
5-Phenylisoxazoline
CID 568817
3-Isopropyl-5-phenylisoxazoline
CID 5326289

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine?
The IUPAC name of (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine (CID 10933832) is (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine.
What is the SMILES notation for (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine?
The canonical SMILES for (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine is CCC[C@@H](O/N=C/C(CC)CC)c1ccccc1.
What is the InChIKey of (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine?
The InChIKey is KATDJLHLHMSUSI-VAFHRPCXSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-10-16(15-11-8-7-9-12-15)18-17-13-14(5-2)6-3/h7-9,11-14,16H,4-6,10H2,1-3H3/b17-13+/t16-/m1/s1.
What are the key properties of (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine?
(E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine has a molecular weight of 247.38 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-N-[(1R)-1-phenylbutoxy]butan-1-imine is sourced from PubChem (CID 10933832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).