1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine

C18H30BrN — CID 115832077

IUPAC1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1ccc(C)cc1Br
InChIInChI=1S/C18H30BrN/c1-4-6-7-8-9-10-18(20-13-5-2)16-12-11-15(3)14-17(16)19/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyZMIPALIAXSOCNV-UHFFFAOYSA-N
MW340.35 g/mol
LogP6.16
Rot. Bonds10

About 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine

1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine (PubChem CID 115832077) has the molecular formula C18H30BrN and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
PubChem CID115832077
Molecular FormulaC18H30BrN
Molecular Weight340.35 g/mol
Exact Mass339.16
IUPAC Name1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1ccc(C)cc1Br
InChIInChI=1S/C18H30BrN/c1-4-6-7-8-9-10-18(20-13-5-2)16-12-11-15(3)14-17(16)19/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyZMIPALIAXSOCNV-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392
1-(2-bromo-4-methylphenyl)-N-methylundecan-1-amine
CID 115845869
1-(2-chloro-4-methylphenyl)-N-propyloctan-1-amine
CID 106857214
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
1-(2-methoxy-5-methylphenyl)-N-propyloctan-1-amine
CID 43626415
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
CID 81276836
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(2-bromo-4-methylphenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103030121
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
1-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
1-(2,4-dimethylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028958

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine (CID 115832077) is 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine is CCCCCCCC(NCCC)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine?
The InChIKey is ZMIPALIAXSOCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN/c1-4-6-7-8-9-10-18(20-13-5-2)16-12-11-15(3)14-17(16)19/h11-12,14,18,20H,4-10,13H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine?
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine has a molecular weight of 340.35 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine is sourced from PubChem (CID 115832077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).