N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine

C17H26BrNO2 — CID 65305843

IUPACN-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine
SMILESCCOc1cc(Br)c(CCCCNC2CC2)cc1OCC
InChIInChI=1S/C17H26BrNO2/c1-3-20-16-11-13(15(18)12-17(16)21-4-2)7-5-6-10-19-14-8-9-14/h11-12,14,19H,3-10H2,1-2H3
InChIKeyQGCOSWFCSRJGOB-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.32
Rot. Bonds10

About N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine

N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine (PubChem CID 65305843) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine
PubChem CID65305843
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine
SMILESCCOc1cc(Br)c(CCCCNC2CC2)cc1OCC
InChIInChI=1S/C17H26BrNO2/c1-3-20-16-11-13(15(18)12-17(16)21-4-2)7-5-6-10-19-14-8-9-14/h11-12,14,19H,3-10H2,1-2H3
InChIKeyQGCOSWFCSRJGOB-UHFFFAOYSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-bromo-4-ethoxyphenyl)pentyl]cyclopropanamine
CID 104662908
N-[5-(2-ethoxy-5-methylphenyl)pentyl]cyclopropanamine
CID 65305770
N-[5-(3,4-diethoxyphenyl)pentyl]cyclopropanamine
CID 65300915
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[4-(5-bromo-2-methoxy-4-methylphenyl)butyl]cyclopropanamine
CID 65434549
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66532962
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
CID 43330604
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[2-[2-(3-bromo-4-ethoxyphenyl)ethoxy]ethyl]cyclopropanamine
CID 104662902
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453715
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine?
The IUPAC name of N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine (CID 65305843) is N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine?
The canonical SMILES for N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine is CCOc1cc(Br)c(CCCCNC2CC2)cc1OCC.
What is the InChIKey of N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine?
The InChIKey is QGCOSWFCSRJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-20-16-11-13(15(18)12-17(16)21-4-2)7-5-6-10-19-14-8-9-14/h11-12,14,19H,3-10H2,1-2H3.
What are the key properties of N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine?
N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine has a molecular weight of 356.30 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-4,5-diethoxyphenyl)butyl]cyclopropanamine is sourced from PubChem (CID 65305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).