1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine

C17H28BrNO — CID 115962769

IUPAC1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
SMILESCCCCCCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-20-17-13(2)10-16(18)12-15(17)11-14(3)19/h10,12,14H,4-9,11,19H2,1-3H3
InChIKeyAWZPFUOKSDAOCZ-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.00
Rot. Bonds9

About 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine

1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine (PubChem CID 115962769) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
PubChem CID115962769
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
SMILESCCCCCCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-20-17-13(2)10-16(18)12-15(17)11-14(3)19/h10,12,14H,4-9,11,19H2,1-3H3
InChIKeyAWZPFUOKSDAOCZ-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 55.00
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-(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-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
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-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine?
The IUPAC name of 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine (CID 115962769) is 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine is CCCCCCCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine?
The InChIKey is AWZPFUOKSDAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-20-17-13(2)10-16(18)12-15(17)11-14(3)19/h10,12,14H,4-9,11,19H2,1-3H3.
What are the key properties of 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine?
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine has a molecular weight of 342.32 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine is sourced from PubChem (CID 115962769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).