N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine

C16H16ClNO2 — CID 173361003

IUPACN-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine
SMILESC[C@@H](C=Cc1cccc(Oc2ccc(Cl)cc2)c1)NO
InChIInChI=1S/C16H16ClNO2/c1-12(18-19)5-6-13-3-2-4-16(11-13)20-15-9-7-14(17)8-10-15/h2-12,18-19H,1H3/t12-/m0/s1
InChIKeySPRWMJSLTXNQHC-LBPRGKRZSA-N
MW289.76 g/mol
LogP4.51
Rot. Bonds5

About N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine

N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine (PubChem CID 173361003) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine
PubChem CID173361003
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC NameN-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine
SMILESC[C@@H](C=Cc1cccc(Oc2ccc(Cl)cc2)c1)NO
InChIInChI=1S/C16H16ClNO2/c1-12(18-19)5-6-13-3-2-4-16(11-13)20-15-9-7-14(17)8-10-15/h2-12,18-19H,1H3/t12-/m0/s1
InChIKeySPRWMJSLTXNQHC-LBPRGKRZSA-N
XLogP4.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-chlorophenyl)-N-methylbut-3-en-2-amine
CID 54775752
(E)-N-methyl-4-(3-propan-2-yloxyphenyl)but-3-en-2-amine
CID 103092042
2-[carbamoyl(hydroxy)amino]-N-[(E)-4-(3-phenoxyphenyl)but-3-en-2-yl]acetamide
CID 19761843
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 3485460
(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7689722
1-chloro-4-(3-methylphenoxy)benzene;yttrium
CID 159299201
1-[(Z,2S)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 6603738
4-[(E)-2-(3-phenoxyphenyl)ethenyl]phenol
CID 11587340
1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 54338808
methyl (E)-3-[3-(4-hydroxyphenoxy)phenyl]prop-2-enoate
CID 67836527
N,3-dimethyl-2-[(3-phenoxyphenyl)methylidene]butan-1-amine
CID 79341732

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine?
The IUPAC name of N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine (CID 173361003) is N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine.
What is the SMILES notation for N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine?
The canonical SMILES for N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine is C[C@@H](C=Cc1cccc(Oc2ccc(Cl)cc2)c1)NO.
What is the InChIKey of N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine?
The InChIKey is SPRWMJSLTXNQHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-12(18-19)5-6-13-3-2-4-16(11-13)20-15-9-7-14(17)8-10-15/h2-12,18-19H,1H3/t12-/m0/s1.
What are the key properties of N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine?
N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine has a molecular weight of 289.76 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine is sourced from PubChem (CID 173361003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).