1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine

C16H26BrNO — CID 112621728

IUPAC1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCCC(C)C
InChIInChI=1S/C16H26BrNO/c1-11(2)6-5-7-19-16-12(3)8-15(17)10-14(16)9-13(4)18/h8,10-11,13H,5-7,9,18H2,1-4H3
InChIKeyXNZMJMONRQVNSO-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.46
Rot. Bonds7

About 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine (PubChem CID 112621728) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
PubChem CID112621728
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCCC(C)C
InChIInChI=1S/C16H26BrNO/c1-11(2)6-5-7-19-16-12(3)8-15(17)10-14(16)9-13(4)18/h8,10-11,13H,5-7,9,18H2,1-4H3
InChIKeyXNZMJMONRQVNSO-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.46
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

1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621686

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine (CID 112621728) is 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine is Cc1cc(Br)cc(CC(C)N)c1OCCCC(C)C.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine?
The InChIKey is XNZMJMONRQVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-11(2)6-5-7-19-16-12(3)8-15(17)10-14(16)9-13(4)18/h8,10-11,13H,5-7,9,18H2,1-4H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine has a molecular weight of 328.29 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine is sourced from PubChem (CID 112621728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).