N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine

C14H22BrNO — CID 103880524

IUPACN-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-12-6-7-13(10-14(12)15)11-16-8-4-3-5-9-17-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyFNPPLNDITOGHEK-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.66
Rot. Bonds8

About N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine

N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine (PubChem CID 103880524) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
PubChem CID103880524
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-12-6-7-13(10-14(12)15)11-16-8-4-3-5-9-17-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyFNPPLNDITOGHEK-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.66
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-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
1-(3-bromo-4-methylphenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 115875971

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine (CID 103880524) is N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine is COCCCCCNCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine?
The InChIKey is FNPPLNDITOGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-12-6-7-13(10-14(12)15)11-16-8-4-3-5-9-17-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine is sourced from PubChem (CID 103880524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).