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

C14H22BrNO2 — CID 54935872

IUPACN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
SMILESCOCCCOc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C14H22BrNO2/c1-11(2)16-10-12-9-13(15)5-6-14(12)18-8-4-7-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyARRRJDPCQADCOJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.36
Rot. Bonds8

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

N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine (PubChem CID 54935872) 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-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
PubChem CID54935872
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
SMILESCOCCCOc1ccc(Br)cc1CNC(C)C
InChIInChI=1S/C14H22BrNO2/c1-11(2)16-10-12-9-13(15)5-6-14(12)18-8-4-7-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyARRRJDPCQADCOJ-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 43277624
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 62624298
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646884
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
N-[[5-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 61493104
4-bromo-2-(bromomethyl)-1-(2-methoxyethoxy)benzene
CID 43141619

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine (CID 54935872) is N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine is COCCCOc1ccc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The InChIKey is ARRRJDPCQADCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11(2)16-10-12-9-13(15)5-6-14(12)18-8-4-7-17-3/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine has a molecular weight of 316.24 g/mol, XLogP of 3.36, 8 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-2-amine is sourced from PubChem (CID 54935872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).