1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine

C13H18ClNO — CID 106436816

IUPAC1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(OC/C(C)=C/Cl)c1
InChIInChI=1S/C13H18ClNO/c1-10(8-14)9-16-13-6-4-5-12(7-13)11(2)15-3/h4-8,11,15H,9H2,1-3H3/b10-8+
InChIKeyMDURUUFAONJDCR-CSKARUKUSA-N
MW239.75 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine

1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine (PubChem CID 106436816) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine
PubChem CID106436816
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(OC/C(C)=C/Cl)c1
InChIInChI=1S/C13H18ClNO/c1-10(8-14)9-16-13-6-4-5-12(7-13)11(2)15-3/h4-8,11,15H,9H2,1-3H3/b10-8+
InChIKeyMDURUUFAONJDCR-CSKARUKUSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[3-[1-(methylamino)ethyl]phenoxy]acetamide
CID 43279883
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
N-carbamoyl-2-[3-[1-(methylamino)ethyl]phenoxy]acetamide
CID 43279890
N-methyl-1-[3-(3-phenoxypropoxy)phenyl]ethanamine
CID 62936434
1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine
CID 106436811
1-[3-[1-(methylamino)ethyl]phenoxy]butan-2-ol
CID 60883271
1-[3-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 79167201
2-methyl-4-[3-[1-(methylamino)ethyl]phenoxy]butan-2-ol
CID 79360997
1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-methylethanamine
CID 60883450
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
CID 106436639
1-[3-(3-ethoxypropoxy)phenyl]-N-methylethanamine
CID 65176672
1-[3-[(2,6-difluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 114930058

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine (CID 106436816) is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine is CNC(C)c1cccc(OC/C(C)=C/Cl)c1.
What is the InChIKey of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine?
The InChIKey is MDURUUFAONJDCR-CSKARUKUSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(8-14)9-16-13-6-4-5-12(7-13)11(2)15-3/h4-8,11,15H,9H2,1-3H3/b10-8+.
What are the key properties of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine?
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine has a molecular weight of 239.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 106436816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).