[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine

C13H18ClNO2 — CID 104664190

IUPAC[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
SMILESCOc1cc(Cl)cc(CN)c1OCC=C(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-7H,5,8,15H2,1-3H3
InChIKeyPKZZZOSJZARNLM-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.15
Rot. Bonds5

About [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine

[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine (PubChem CID 104664190) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
PubChem CID104664190
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
SMILESCOc1cc(Cl)cc(CN)c1OCC=C(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-7H,5,8,15H2,1-3H3
InChIKeyPKZZZOSJZARNLM-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-ethyl-N-methylacetamide
CID 104664126
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 104664230
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218
[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 61268524
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
[2-[(3-bromothiophen-2-yl)methoxy]-5-chloro-3-methoxyphenyl]methanamine
CID 104664127
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine?
The IUPAC name of [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine (CID 104664190) is [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine.
What is the SMILES notation for [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine?
The canonical SMILES for [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine is COc1cc(Cl)cc(CN)c1OCC=C(C)C.
What is the InChIKey of [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine?
The InChIKey is PKZZZOSJZARNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-7H,5,8,15H2,1-3H3.
What are the key properties of [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine?
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine has a molecular weight of 255.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 104664190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).