4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine

C16H26BrNO2 — CID 104708469

IUPAC4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine
SMILESCOc1ccc(OC(C)CCCNCC(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNO2/c1-12(2)11-18-9-5-6-13(3)20-16-8-7-14(19-4)10-15(16)17/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3
InChIKeyIVXHQBSYXATODV-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.25
Rot. Bonds9

About 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine

4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine (PubChem CID 104708469) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine
PubChem CID104708469
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine
SMILESCOc1ccc(OC(C)CCCNCC(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNO2/c1-12(2)11-18-9-5-6-13(3)20-16-8-7-14(19-4)10-15(16)17/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3
InChIKeyIVXHQBSYXATODV-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.25
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

2-(2-bromo-4-methoxyphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 104708487
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357
4-(4-bromo-2-chlorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 63498772
2-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 104708465
3-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81016741
4-(2-bromo-5-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65326200
N-[2-(2,4-dibromophenoxy)propyl]-2-methylpropan-1-amine
CID 63516536
4-(2,5-dibromo-4-methoxyphenoxy)-N-ethylpentan-1-amine
CID 79404179
4-(2-chloro-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62451733
2-bromo-4-methoxy-1-pent-4-en-2-yloxybenzene
CID 118325435
2-bromo-4-methoxy-1-[(2S)-pent-4-en-2-yl]oxybenzene
CID 118316335
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62444619

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine (CID 104708469) is 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine is COc1ccc(OC(C)CCCNCC(C)C)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is IVXHQBSYXATODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-12(2)11-18-9-5-6-13(3)20-16-8-7-14(19-4)10-15(16)17/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3.
What are the key properties of 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine?
4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 104708469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).