(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine

C14H21NO3 — CID 54936027

IUPAC(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
SMILESCOCCCOc1ccc(CC/C(C)=N/O)cc1
InChIInChI=1S/C14H21NO3/c1-12(15-16)4-5-13-6-8-14(9-7-13)18-11-3-10-17-2/h6-9,16H,3-5,10-11H2,1-2H3/b15-12+
InChIKeyKWZKWKGZZKOUEB-NTCAYCPXSA-N
MW251.33 g/mol
LogP2.88
Rot. Bonds8

About (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine

(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine (PubChem CID 54936027) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
PubChem CID54936027
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
SMILESCOCCCOc1ccc(CC/C(C)=N/O)cc1
InChIInChI=1S/C14H21NO3/c1-12(15-16)4-5-13-6-8-14(9-7-13)18-11-3-10-17-2/h6-9,16H,3-5,10-11H2,1-2H3/b15-12+
InChIKeyKWZKWKGZZKOUEB-NTCAYCPXSA-N
XLogP2.88
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-hydroxyiminobutyl)phenoxy]butan-1-ol
CID 76917502
(NE)-N-[4-[4-(4-methylpentoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 83159110
(NE)-N-[4-[4-[2-(dimethylamino)ethoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 24707329
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
CID 77062862
3-[4-(3-hydroxyiminobutyl)phenoxy]-N-propan-2-ylpropanamide
CID 76947263
(NZ)-N-[4-(4-phenoxyphenyl)butan-2-ylidene]hydroxylamine
CID 21296282
N-butyl-2-[4-(3-hydroxyiminobutyl)phenoxy]acetamide
CID 76905080
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol
CID 114266726
2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]-N-propan-2-ylacetamide
CID 24708762
N-ethyl-2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]-N-methylacetamide
CID 43309750

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine (CID 54936027) is (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine is COCCCOc1ccc(CC/C(C)=N/O)cc1.
What is the InChIKey of (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine?
The InChIKey is KWZKWKGZZKOUEB-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12(15-16)4-5-13-6-8-14(9-7-13)18-11-3-10-17-2/h6-9,16H,3-5,10-11H2,1-2H3/b15-12+.
What are the key properties of (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine?
(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine has a molecular weight of 251.33 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 54936027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).