N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine

C15H18BrNO — CID 104805382

IUPACN-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
SMILESCC#CCCOc1ccc(Br)c(CNC2CC2)c1
InChIInChI=1S/C15H18BrNO/c1-2-3-4-9-18-14-7-8-15(16)12(10-14)11-17-13-5-6-13/h7-8,10,13,17H,4-6,9,11H2,1H3
InChIKeyZBZQBWWRQJKQPM-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.49
Rot. Bonds6

About N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine

N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine (PubChem CID 104805382) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
PubChem CID104805382
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC NameN-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
SMILESCC#CCCOc1ccc(Br)c(CNC2CC2)c1
InChIInChI=1S/C15H18BrNO/c1-2-3-4-9-18-14-7-8-15(16)12(10-14)11-17-13-5-6-13/h7-8,10,13,17H,4-6,9,11H2,1H3
InChIKeyZBZQBWWRQJKQPM-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790
3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492228
1-bromo-2-fluoro-4-pent-3-ynoxybenzene
CID 104743936
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
CID 114619885
N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83138177
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[2-(4-bromo-3-fluorophenoxy)ethyl]cyclopropanamine
CID 65201328
N-[6-(4-bromo-3-methylphenoxy)hexyl]cyclopropanamine
CID 83134751

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine (CID 104805382) is N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine is CC#CCCOc1ccc(Br)c(CNC2CC2)c1.
What is the InChIKey of N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine?
The InChIKey is ZBZQBWWRQJKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-2-3-4-9-18-14-7-8-15(16)12(10-14)11-17-13-5-6-13/h7-8,10,13,17H,4-6,9,11H2,1H3.
What are the key properties of N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine?
N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine has a molecular weight of 308.22 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 104805382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).