(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride

C17H25ClN2O — CID 14330056

IUPAC(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride
SMILESCCCN1CCC=C(/C(CCc2ccccc2)=N/O)C1.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-2-12-19-13-6-9-16(14-19)17(18-20)11-10-15-7-4-3-5-8-15;/h3-5,7-9,20H,2,6,10-14H2,1H3;1H/b18-17+;
InChIKeyRJTBUTUSORRIEO-ZAGWXBKKSA-N
MW308.85 g/mol
LogP3.91
Rot. Bonds6

About (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride

(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride (PubChem CID 14330056) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride
PubChem CID14330056
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride
SMILESCCCN1CCC=C(/C(CCc2ccccc2)=N/O)C1.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-2-12-19-13-6-9-16(14-19)17(18-20)11-10-15-7-4-3-5-8-15;/h3-5,7-9,20H,2,6,10-14H2,1H3;1H/b18-17+;
InChIKeyRJTBUTUSORRIEO-ZAGWXBKKSA-N
XLogP3.91
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(NE)-N-[1-phenyl-3-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propan-2-ylidene]hydroxylamine
CID 88528368
1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 45086400
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-phenylpropan-1-one
CID 14330045
N-[1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-3-phenylpropylidene]hydroxylamine
CID 88528345
(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-3-ynylidene]hydroxylamine
CID 15598790
5-(3-phenylpropanoyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 70414647
5-fluoro-1-propyl-3,6-dihydro-2H-pyridine
CID 127741808
2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate
CID 137291939
1-benzyl-4-propylpiperazine-2-thione
CID 102416484
(Z)-N-[(E)-1,3-diphenylpropylideneamino]-1,3-diphenylpropan-1-imine
CID 6370993
(NZ)-N-[1-(4-methyl-1,2,5-thiadiazol-3-yl)-3-phenylpropylidene]hydroxylamine
CID 136900433
N-(1,4-diphenylpentan-3-ylidene)hydroxylamine
CID 71320973

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride?
The IUPAC name of (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride (CID 14330056) is (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride?
The canonical SMILES for (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride is CCCN1CCC=C(/C(CCc2ccccc2)=N/O)C1.Cl.
What is the InChIKey of (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride?
The InChIKey is RJTBUTUSORRIEO-ZAGWXBKKSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c1-2-12-19-13-6-9-16(14-19)17(18-20)11-10-15-7-4-3-5-8-15;/h3-5,7-9,20H,2,6,10-14H2,1H3;1H/b18-17+;.
What are the key properties of (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride?
(NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-phenyl-1-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)propylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 14330056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).