N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine

C14H17Br2NO2 — CID 103067342

IUPACN-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C14H17Br2NO2/c1-9(7-17-10-3-4-10)8-19-14-6-11(15)13(18-2)5-12(14)16/h5-6,10,17H,1,3-4,7-8H2,2H3
InChIKeyPWANLTBNDHGMIC-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine

N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine (PubChem CID 103067342) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
PubChem CID103067342
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC NameN-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C14H17Br2NO2/c1-9(7-17-10-3-4-10)8-19-14-6-11(15)13(18-2)5-12(14)16/h5-6,10,17H,1,3-4,7-8H2,2H3
InChIKeyPWANLTBNDHGMIC-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.91
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

N-[2-[(2-bromophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066410
N-[2-[(4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066708
1-(cyclopropylamino)-3-(2,5-dibromo-4-methoxyphenoxy)propan-2-ol
CID 79415250
N-[2-[(2,5-difluorophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067234
N-[2-[(2-ethylphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066925
N-[2-[(2-propoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066359
[2-[2-[(cyclopropylamino)methyl]prop-2-enoxy]phenyl]methanol
CID 103067254
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926
N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067182
N-[2-[(2-fluoro-4-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066948
4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile
CID 103067392
N-[2-(2-methoxyethoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074416

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine (CID 103067342) is N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine is C=C(CNC1CC1)COc1cc(Br)c(OC)cc1Br.
What is the InChIKey of N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine?
The InChIKey is PWANLTBNDHGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-9(7-17-10-3-4-10)8-19-14-6-11(15)13(18-2)5-12(14)16/h5-6,10,17H,1,3-4,7-8H2,2H3.
What are the key properties of N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine?
N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine has a molecular weight of 391.10 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dibromo-4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 103067342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).