N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine

C14H22BrNO2 — CID 54935828

IUPACN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCCCOC
InChIInChI=1S/C14H22BrNO2/c1-3-7-16-11-12-10-13(15)5-6-14(12)18-9-4-8-17-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyOFKOKCIDSYSECF-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.36
Rot. Bonds9

About N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine

N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine (PubChem CID 54935828) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
PubChem CID54935828
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCCCOC
InChIInChI=1S/C14H22BrNO2/c1-3-7-16-11-12-10-13(15)5-6-14(12)18-9-4-8-17-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyOFKOKCIDSYSECF-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.36
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-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
N-[(5-bromo-2-propoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843787
N-[[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 103177793
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine (CID 54935828) is N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)ccc1OCCCOC.
What is the InChIKey of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is OFKOKCIDSYSECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-3-7-16-11-12-10-13(15)5-6-14(12)18-9-4-8-17-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine?
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.36, 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-(3-methoxypropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 54935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).