1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine

C12H16ClNO — CID 114318815

IUPAC1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine
SMILESC/C=C/COc1cccc(Cl)c1CNC
InChIInChI=1S/C12H16ClNO/c1-3-4-8-15-12-7-5-6-11(13)10(12)9-14-2/h3-7,14H,8-9H2,1-2H3/b4-3+
InChIKeyVLSPDYPKWNTBDY-ONEGZZNKSA-N
MW225.72 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine

1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine (PubChem CID 114318815) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine
PubChem CID114318815
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine
SMILESC/C=C/COc1cccc(Cl)c1CNC
InChIInChI=1S/C12H16ClNO/c1-3-4-8-15-12-7-5-6-11(13)10(12)9-14-2/h3-7,14H,8-9H2,1-2H3/b4-3+
InChIKeyVLSPDYPKWNTBDY-ONEGZZNKSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.01
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

1-(2-chloro-6-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 114318854
1-(2-chloro-6-nonoxyphenyl)-N-methylmethanamine
CID 114318647
1-(2,6-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839804
1-[2-chloro-6-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 114318831
1-[2-chloro-6-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 114318632
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
1-[2-chloro-6-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 78957726
1-[2-chloro-6-(2-iodophenoxy)phenyl]-N-methylmethanamine
CID 43479857
1-[2-chloro-6-[(3-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 114318666
1-[2-chloro-6-[(2,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 114318794
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114318726

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine (CID 114318815) is 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine is C/C=C/COc1cccc(Cl)c1CNC.
What is the InChIKey of 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine?
The InChIKey is VLSPDYPKWNTBDY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-4-8-15-12-7-5-6-11(13)10(12)9-14-2/h3-7,14H,8-9H2,1-2H3/b4-3+.
What are the key properties of 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine?
1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine has a molecular weight of 225.72 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114318815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).