N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine

C16H24BrNO — CID 83155824

IUPACN-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
SMILESCC(C)CCCOc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H24BrNO/c1-12(2)4-3-9-19-16-8-5-13(10-15(16)17)11-18-14-6-7-14/h5,8,10,12,14,18H,3-4,6-7,9,11H2,1-2H3
InChIKeyFJANNYDGWPLEBL-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.52
Rot. Bonds8

About N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine (PubChem CID 83155824) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
PubChem CID83155824
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
SMILESCC(C)CCCOc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H24BrNO/c1-12(2)4-3-9-19-16-8-5-13(10-15(16)17)11-18-14-6-7-14/h5,8,10,12,14,18H,3-4,6-7,9,11H2,1-2H3
InChIKeyFJANNYDGWPLEBL-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 63046064
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[[2-chloro-6-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 115280986
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
N-[[3-bromo-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 63046065
N-[5-(3-bromo-4-ethoxyphenyl)-3-methylpentyl]cyclopropanamine
CID 104662912
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63046063
N-[[3-chloro-4-(3-ethoxypropoxy)phenyl]methyl]cyclopropanamine
CID 65176295

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine (CID 83155824) is N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine is CC(C)CCCOc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is FJANNYDGWPLEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12(2)4-3-9-19-16-8-5-13(10-15(16)17)11-18-14-6-7-14/h5,8,10,12,14,18H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 326.28 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 83155824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).