(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine

C11H14ClNO — CID 78933106

IUPAC(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
SMILESC=CCOc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C11H14ClNO/c1-3-6-14-11-5-4-9(12)7-10(11)8(2)13/h3-5,7-8H,1,6,13H2,2H3/t8-/m0/s1
InChIKeyPKYOWIKMBWPUHU-QMMMGPOBSA-N
MW211.69 g/mol
LogP2.92
Rot. Bonds4

About (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine

(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine (PubChem CID 78933106) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
PubChem CID78933106
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
SMILESC=CCOc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C11H14ClNO/c1-3-6-14-11-5-4-9(12)7-10(11)8(2)13/h3-5,7-8H,1,6,13H2,2H3/t8-/m0/s1
InChIKeyPKYOWIKMBWPUHU-QMMMGPOBSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
1-[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 62073872
(1S)-1-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63485360
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine (CID 78933106) is (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine is C=CCOc1ccc(Cl)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine?
The InChIKey is PKYOWIKMBWPUHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-6-14-11-5-4-9(12)7-10(11)8(2)13/h3-5,7-8H,1,6,13H2,2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine?
(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine has a molecular weight of 211.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine is sourced from PubChem (CID 78933106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).