N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine

C15H22BrNO2 — CID 104646884

IUPACN-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
SMILESCOCCCCOc1ccc(Br)cc1CNC1CC1
InChIInChI=1S/C15H22BrNO2/c1-18-8-2-3-9-19-15-7-4-13(16)10-12(15)11-17-14-5-6-14/h4,7,10,14,17H,2-3,5-6,8-9,11H2,1H3
InChIKeyPCONOUCGORFGHF-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.51
Rot. Bonds9

About N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine

N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine (PubChem CID 104646884) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
PubChem CID104646884
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
SMILESCOCCCCOc1ccc(Br)cc1CNC1CC1
InChIInChI=1S/C15H22BrNO2/c1-18-8-2-3-9-19-15-7-4-13(16)10-12(15)11-17-14-5-6-14/h4,7,10,14,17H,2-3,5-6,8-9,11H2,1H3
InChIKeyPCONOUCGORFGHF-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.51
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-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]cyclopropanamine
CID 103408983
N-[[5-fluoro-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 107696508
N-[[5-bromo-2-(2-butoxyethoxy)phenyl]methyl]cyclopropanamine
CID 61482948
N-[[5-methoxy-2-(3-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 54935637
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-N-methylbutanamide
CID 63890091
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[[5-chloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177541
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 114544000
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081811
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine (CID 104646884) is N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine is COCCCCOc1ccc(Br)cc1CNC1CC1.
What is the InChIKey of N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is PCONOUCGORFGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-18-8-2-3-9-19-15-7-4-13(16)10-12(15)11-17-14-5-6-14/h4,7,10,14,17H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine?
N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 328.25 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 104646884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).