4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine

C16H26BrNO — CID 65433200

IUPAC4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C)c(Br)cc1CCCCNCC(C)C
InChIInChI=1S/C16H26BrNO/c1-12(2)11-18-8-6-5-7-14-10-15(17)13(3)9-16(14)19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyOHMKTPBGROBZBQ-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.33
Rot. Bonds8

About 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine

4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 65433200) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine
PubChem CID65433200
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C)c(Br)cc1CCCCNCC(C)C
InChIInChI=1S/C16H26BrNO/c1-12(2)11-18-8-6-5-7-14-10-15(17)13(3)9-16(14)19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyOHMKTPBGROBZBQ-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.33
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

5-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methoxyethyl)pentan-1-amine
CID 65432429
6-(5-bromo-2-methoxyphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65308860
4-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 65433588
N-[4-(5-bromo-2-methoxy-4-methylphenyl)butyl]cyclopropanamine
CID 65434549
4-(2-bromo-5-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65326200
5-(5-bromo-2-methoxy-4-methylphenyl)-N,3-dimethylpentan-1-amine
CID 65433204
6-(4-methoxy-3,5-dimethylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 83048538
5-(5-bromo-2-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305802
6-(4-bromo-2,5-difluorophenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306559
6-(2-ethoxy-5-methylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306555
4-(4-fluoro-3,5-dimethylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303435
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine (CID 65433200) is 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine is COc1cc(C)c(Br)cc1CCCCNCC(C)C.
What is the InChIKey of 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is OHMKTPBGROBZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-12(2)11-18-8-6-5-7-14-10-15(17)13(3)9-16(14)19-4/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine?
4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-4-methylphenyl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 65433200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).