N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H28BrNO — CID 83156936

IUPACN-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CCCOc1ccc(Br)c(CNCC(C)C)c1
InChIInChI=1S/C17H28BrNO/c1-13(2)6-5-9-20-16-7-8-17(18)15(10-16)12-19-11-14(3)4/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3
InChIKeyIXFAFBWYUBIRCW-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.01
Rot. Bonds9

About N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 83156936) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID83156936
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CCCOc1ccc(Br)c(CNCC(C)C)c1
InChIInChI=1S/C17H28BrNO/c1-13(2)6-5-9-20-16-7-8-17(18)15(10-16)12-19-11-14(3)4/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3
InChIKeyIXFAFBWYUBIRCW-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 114524882
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
N-[[2-bromo-5-(oxan-3-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107134487
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471700
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
2-[(2-methylpropylamino)methyl]-5-propoxyphenol
CID 55147776
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 83156936) is N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CCCOc1ccc(Br)c(CNCC(C)C)c1.
What is the InChIKey of N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IXFAFBWYUBIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-13(2)6-5-9-20-16-7-8-17(18)15(10-16)12-19-11-14(3)4/h7-8,10,13-14,19H,5-6,9,11-12H2,1-4H3.
What are the key properties of N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 83156936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).