N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine

C17H28BrNO2 — CID 61483984

IUPACN-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C17H28BrNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyFIMWBDOMSGOYFZ-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.39
Rot. Bonds10

About N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 61483984) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID61483984
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C17H28BrNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyFIMWBDOMSGOYFZ-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.39
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-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43472032
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63500837
2-[2-[2-bromo-6-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 61390167
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (CID 61483984) is N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is CC(C)CCOCCOc1c(Br)cccc1CNC(C)C.
What is the InChIKey of N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is FIMWBDOMSGOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3.
What are the key properties of N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 61483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).