N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine

C17H28BrNO — CID 103285218

IUPACN-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCC(C)CCC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-4-6-14(3)13-20-17(12-19-11-5-2)15-7-9-16(18)10-8-15/h7-10,14,17,19H,4-6,11-13H2,1-3H3
InChIKeyOCWGMUULPPPJPM-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.94
Rot. Bonds10

About N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine

N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine (PubChem CID 103285218) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine
PubChem CID103285218
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine
SMILESCCCNCC(OCC(C)CCC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-4-6-14(3)13-20-17(12-19-11-5-2)15-7-9-16(18)10-8-15/h7-10,14,17,19H,4-6,11-13H2,1-3H3
InChIKeyOCWGMUULPPPJPM-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.94
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

N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 103285227
2-methyl-N-[2-(2-methylpentoxy)-2-phenylethyl]propan-1-amine
CID 103285722
1-(4-bromophenyl)-1-(2-methylpentoxy)propan-2-amine
CID 103283082
2-(4-bromophenyl)-3-ethoxy-N-propylpropan-1-amine
CID 103984791
2-(2-methylpentoxy)-N-propylbutan-1-amine
CID 103285571
2-(4-bromophenyl)-4-methyl-N-propylpentan-1-amine
CID 79438678
2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine
CID 107897173
2-(4-bromophenyl)-2-(2-ethylhexoxy)-N-methylethanamine
CID 63474642
2-(4-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79431850
3-(4-bromophenyl)-2-methyl-N-propylpropan-1-amine
CID 62531086
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
N-[2-(4-chlorophenyl)-2-propoxyethyl]propan-1-amine
CID 55036697

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine (CID 103285218) is N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine is CCCNCC(OCC(C)CCC)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine?
The InChIKey is OCWGMUULPPPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-6-14(3)13-20-17(12-19-11-5-2)15-7-9-16(18)10-8-15/h7-10,14,17,19H,4-6,11-13H2,1-3H3.
What are the key properties of N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine?
N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103285218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).