1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine

C17H17Br2NO — CID 107741861

IUPAC1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OC/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17Br2NO/c1-20-12-14-10-15(18)17(16(19)11-14)21-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,20H,9,12H2,1H3/b8-5+
InChIKeyKWYIFXXCNFVMAC-VMPITWQZSA-N
MW411.14 g/mol
LogP5.02
Rot. Bonds6

About 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine (PubChem CID 107741861) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine
PubChem CID107741861
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OC/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17Br2NO/c1-20-12-14-10-15(18)17(16(19)11-14)21-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,20H,9,12H2,1H3/b8-5+
InChIKeyKWYIFXXCNFVMAC-VMPITWQZSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
CID 60889104
1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60887536
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
N-methyl-1-[5-(3-phenylprop-2-enoxy)-2-pyridinyl]methanamine
CID 79775593
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
1-[3,5-dibromo-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 107741869
3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde
CID 61391447
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine (CID 107741861) is 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OC/C=C/c2ccccc2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine?
The InChIKey is KWYIFXXCNFVMAC-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-20-12-14-10-15(18)17(16(19)11-14)21-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,20H,9,12H2,1H3/b8-5+.
What are the key properties of 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine has a molecular weight of 411.14 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).