(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine

C11H14ClNO — CID 130747269

IUPAC(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C11H14ClNO/c1-4-10(13)8-6-9(12)7(2)5-11(8)14-3/h4-6,10H,1,13H2,2-3H3/t10-/m0/s1
InChIKeyGVYHQUODNJFYFA-JTQLQIEISA-N
MW211.69 g/mol
LogP2.84
Rot. Bonds3

About (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine

(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine (PubChem CID 130747269) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
PubChem CID130747269
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C11H14ClNO/c1-4-10(13)8-6-9(12)7(2)5-11(8)14-3/h4-6,10H,1,13H2,2-3H3/t10-/m0/s1
InChIKeyGVYHQUODNJFYFA-JTQLQIEISA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.84
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

amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
1-(5-chloro-2-methoxy-4-methylphenyl)butane-1,4-diamine
CID 116933715
1-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933090
3-amino-2-(5-chloro-2-methoxy-4-methylphenyl)propan-1-ol
CID 82288669
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
CID 116939033
1-(5-chloro-2-methoxy-4-methylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935045
2-[1-(5-chloro-2-methoxy-4-methylphenyl)ethyl]propane-1,3-diamine
CID 83937480
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
CID 55270647
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine (CID 130747269) is (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine is C=C[C@H](N)c1cc(Cl)c(C)cc1OC.
What is the InChIKey of (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine?
The InChIKey is GVYHQUODNJFYFA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO/c1-4-10(13)8-6-9(12)7(2)5-11(8)14-3/h4-6,10H,1,13H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine?
(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine has a molecular weight of 211.69 g/mol, XLogP of 2.84, 3 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-methoxy-4-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 130747269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).