N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine

C15H22ClNO2 — CID 114471773

IUPACN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
SMILESC=C(C)CCOc1c(CNCC)cc(Cl)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-5-17-10-12-8-13(16)9-14(18-4)15(12)19-7-6-11(2)3/h8-9,17H,2,5-7,10H2,1,3-4H3
InChIKeyGPJPYXPLNRHPNO-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.80
Rot. Bonds8

About N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine

N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine (PubChem CID 114471773) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
PubChem CID114471773
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC NameN-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
SMILESC=C(C)CCOc1c(CNCC)cc(Cl)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-5-17-10-12-8-13(16)9-14(18-4)15(12)19-7-6-11(2)3/h8-9,17H,2,5-7,10H2,1,3-4H3
InChIKeyGPJPYXPLNRHPNO-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.80
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-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
N-[[5-chloro-3-methoxy-2-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 106450715
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
N-[[5-chloro-3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032941
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-2-methylpropan-2-ol
CID 104664704
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 104665122
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074189
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
CID 104664543

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine (CID 114471773) is N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine is C=C(C)CCOc1c(CNCC)cc(Cl)cc1OC.
What is the InChIKey of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine?
The InChIKey is GPJPYXPLNRHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-5-17-10-12-8-13(16)9-14(18-4)15(12)19-7-6-11(2)3/h8-9,17H,2,5-7,10H2,1,3-4H3.
What are the key properties of N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine?
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine has a molecular weight of 283.80 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 114471773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).