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

C16H26BrNO2 — CID 106450662

IUPACN-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCCOCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-6-19-7-8-20-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyLEPWQJLTFOONHP-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.06
Rot. Bonds9

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

N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine (PubChem CID 106450662) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
PubChem CID106450662
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCCOCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-6-19-7-8-20-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyLEPWQJLTFOONHP-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.06
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-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine (CID 106450662) is N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine is CCCOCCOc1c(C)cc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is LEPWQJLTFOONHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-5-6-19-7-8-20-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine?
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 106450662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).