N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide

C14H18Br2N2O2 — CID 47112268

IUPACN-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
SMILESCOc1c(Br)cc(Br)cc1CNCCNC(=O)C1CC1
InChIInChI=1S/C14H18Br2N2O2/c1-20-13-10(6-11(15)7-12(13)16)8-17-4-5-18-14(19)9-2-3-9/h6-7,9,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyKISICDIZRGYPBI-UHFFFAOYSA-N
MW406.12 g/mol
LogP2.84
Rot. Bonds7

About N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide

N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide (PubChem CID 47112268) has the molecular formula C14H18Br2N2O2 and a molecular weight of 406.12 g/mol. Its IUPAC name is N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
PubChem CID47112268
Molecular FormulaC14H18Br2N2O2
Molecular Weight406.12 g/mol
Exact Mass403.97
IUPAC NameN-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
SMILESCOc1c(Br)cc(Br)cc1CNCCNC(=O)C1CC1
InChIInChI=1S/C14H18Br2N2O2/c1-20-13-10(6-11(15)7-12(13)16)8-17-4-5-18-14(19)9-2-3-9/h6-7,9,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyKISICDIZRGYPBI-UHFFFAOYSA-N
XLogP2.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115572147
N-cyclopropyl-3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propanamide
CID 78977647
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225
N-[2-[(3,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 47112234
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
CID 60811348
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224145
N-[2-[(2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 113218812
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide (CID 47112268) is N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide is COc1c(Br)cc(Br)cc1CNCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide?
The InChIKey is KISICDIZRGYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O2/c1-20-13-10(6-11(15)7-12(13)16)8-17-4-5-18-14(19)9-2-3-9/h6-7,9,17H,2-5,8H2,1H3,(H,18,19).
What are the key properties of N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide?
N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide has a molecular weight of 406.12 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 47112268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).