N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine

C16H24BrNO2 — CID 103132827

IUPACN-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCC1CCC(C)O1
InChIInChI=1S/C16H24BrNO2/c1-3-8-18-10-13-9-14(17)5-7-16(13)19-11-15-6-4-12(2)20-15/h5,7,9,12,15,18H,3-4,6,8,10-11H2,1-2H3
InChIKeyQPOGBBUSWHILCN-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.89
Rot. Bonds7

About N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 103132827) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID103132827
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCC1CCC(C)O1
InChIInChI=1S/C16H24BrNO2/c1-3-8-18-10-13-9-14(17)5-7-16(13)19-11-15-6-4-12(2)20-15/h5,7,9,12,15,18H,3-4,6,8,10-11H2,1-2H3
InChIKeyQPOGBBUSWHILCN-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.89
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-[[2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 103132818
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
CID 116520729
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
2-[4-bromo-2-(propylaminomethyl)phenoxy]cyclopentan-1-ol
CID 60881988
N-[[5-methyl-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 103133215

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine (CID 103132827) is N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)ccc1OCC1CCC(C)O1.
What is the InChIKey of N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is QPOGBBUSWHILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-8-18-10-13-9-14(17)5-7-16(13)19-11-15-6-4-12(2)20-15/h5,7,9,12,15,18H,3-4,6,8,10-11H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103132827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).