N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine

C23H32BrNO — CID 17055269

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Br)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H32BrNO/c1-3-4-5-6-7-8-15-25-17-21-16-22(24)13-14-23(21)26-18-20-11-9-19(2)10-12-20/h9-14,16,25H,3-8,15,17-18H2,1-2H3
InChIKeyGVPPXLOWVSAKFN-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.79
Rot. Bonds12

About N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine (PubChem CID 17055269) has the molecular formula C23H32BrNO and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
PubChem CID17055269
Molecular FormulaC23H32BrNO
Molecular Weight418.42 g/mol
Exact Mass417.17
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Br)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H32BrNO/c1-3-4-5-6-7-8-15-25-17-21-16-22(24)13-14-23(21)26-18-20-11-9-19(2)10-12-20/h9-14,16,25H,3-8,15,17-18H2,1-2H3
InChIKeyGVPPXLOWVSAKFN-UHFFFAOYSA-N
XLogP6.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.79
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

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156531
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine;hydrochloride
CID 17054240
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 17055251
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine (CID 17055269) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine is CCCCCCCCNCc1cc(Br)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine?
The InChIKey is GVPPXLOWVSAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO/c1-3-4-5-6-7-8-15-25-17-21-16-22(24)13-14-23(21)26-18-20-11-9-19(2)10-12-20/h9-14,16,25H,3-8,15,17-18H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine has a molecular weight of 418.42 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine is sourced from PubChem (CID 17055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).