(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine

C15H20ClNO — CID 117418834

IUPAC(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine
SMILESCc1cc(Cl)c(OCC2CCC2)c(/C=C/CN)c1
InChIInChI=1S/C15H20ClNO/c1-11-8-13(6-3-7-17)15(14(16)9-11)18-10-12-4-2-5-12/h3,6,8-9,12H,2,4-5,7,10,17H2,1H3/b6-3+
InChIKeyXTKVWHKZWIVQLF-ZZXKWVIFSA-N
MW265.78 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine

(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine (PubChem CID 117418834) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine
PubChem CID117418834
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine
SMILESCc1cc(Cl)c(OCC2CCC2)c(/C=C/CN)c1
InChIInChI=1S/C15H20ClNO/c1-11-8-13(6-3-7-17)15(14(16)9-11)18-10-12-4-2-5-12/h3,6,8-9,12H,2,4-5,7,10,17H2,1H3/b6-3+
InChIKeyXTKVWHKZWIVQLF-ZZXKWVIFSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(cyclobutylmethoxy)-5-methylphenol
CID 84690826
1-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]ethanone
CID 117384912
(E)-3-[3-chloro-5-(cyclobutylmethoxy)phenyl]prop-2-en-1-amine
CID 117382831
ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate
CID 117497861
2-[3,5-dichloro-2-(cyclobutylmethoxy)phenyl]ethanamine
CID 65459079
3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]pyrrolidine
CID 117449128
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
2-(cyclobutylmethoxy)-3,5-dimethylphenol
CID 84674450
[4-(cyclopentylmethoxy)-3,5-dimethylphenyl]methanamine
CID 61344792
(E)-3-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117423212

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine (CID 117418834) is (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine is Cc1cc(Cl)c(OCC2CCC2)c(/C=C/CN)c1.
What is the InChIKey of (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine?
The InChIKey is XTKVWHKZWIVQLF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11-8-13(6-3-7-17)15(14(16)9-11)18-10-12-4-2-5-12/h3,6,8-9,12H,2,4-5,7,10,17H2,1H3/b6-3+.
What are the key properties of (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine?
(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine has a molecular weight of 265.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine is sourced from PubChem (CID 117418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).