O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine

C13H17ClN2O — CID 89233149

IUPACO-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine
SMILESC=C(C)/C=C(/CC(N)c1cccc(Cl)c1)ON
InChIInChI=1S/C13H17ClN2O/c1-9(2)6-12(17-16)8-13(15)10-4-3-5-11(14)7-10/h3-7,13H,1,8,15-16H2,2H3/b12-6-
InChIKeyPNHSHOCASUACNH-SDQBBNPISA-N
MW252.75 g/mol
LogP3.08
Rot. Bonds5

About O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine

O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine (PubChem CID 89233149) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine.

Molecular Properties

Compound NameO-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine
PubChem CID89233149
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC NameO-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine
SMILESC=C(C)/C=C(/CC(N)c1cccc(Cl)c1)ON
InChIInChI=1S/C13H17ClN2O/c1-9(2)6-12(17-16)8-13(15)10-4-3-5-11(14)7-10/h3-7,13H,1,8,15-16H2,2H3/b12-6-
InChIKeyPNHSHOCASUACNH-SDQBBNPISA-N
XLogP3.08
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
CID 114474120
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
3-amino-3-(3-chlorophenyl)propanamide;hydrochloride
CID 122360252
1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093670
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
4-[[3-amino-3-(3-chlorophenyl)propyl]-methylamino]phenol
CID 62630754
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224

Frequently Asked Questions

What is the IUPAC name of O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine?
The IUPAC name of O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine (CID 89233149) is O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine.
What is the SMILES notation for O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine?
The canonical SMILES for O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine is C=C(C)/C=C(/CC(N)c1cccc(Cl)c1)ON.
What is the InChIKey of O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine?
The InChIKey is PNHSHOCASUACNH-SDQBBNPISA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9(2)6-12(17-16)8-13(15)10-4-3-5-11(14)7-10/h3-7,13H,1,8,15-16H2,2H3/b12-6-.
What are the key properties of O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine?
O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine has a molecular weight of 252.75 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine is sourced from PubChem (CID 89233149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).