N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine

C18H30BrNO2 — CID 66535665

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO2/c1-5-6-7-8-9-10-20-13-15-11-17(21-4)18(12-16(15)19)22-14(2)3/h11-12,14,20H,5-10,13H2,1-4H3
InChIKeySNBAYFHZEZKXIS-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.30
Rot. Bonds11

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine (PubChem CID 66535665) has the molecular formula C18H30BrNO2 and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
PubChem CID66535665
Molecular FormulaC18H30BrNO2
Molecular Weight372.35 g/mol
Exact Mass371.15
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO2/c1-5-6-7-8-9-10-20-13-15-11-17(21-4)18(12-16(15)19)22-14(2)3/h11-12,14,20H,5-10,13H2,1-4H3
InChIKeySNBAYFHZEZKXIS-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.30
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-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66538402
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine (CID 66535665) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cc(OC)c(OC(C)C)cc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine?
The InChIKey is SNBAYFHZEZKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO2/c1-5-6-7-8-9-10-20-13-15-11-17(21-4)18(12-16(15)19)22-14(2)3/h11-12,14,20H,5-10,13H2,1-4H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine has a molecular weight of 372.35 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 66535665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).