2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine

C17H28BrNO2 — CID 103183685

IUPAC2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCCOC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO2/c1-3-10-19-14-16(9-13-21-12-4-11-20-2)15-5-7-17(18)8-6-15/h5-8,16,19H,3-4,9-14H2,1-2H3
InChIKeyIFRUPAJMOCHNQS-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.98
Rot. Bonds12

About 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine

2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine (PubChem CID 103183685) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
PubChem CID103183685
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCCOC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO2/c1-3-10-19-14-16(9-13-21-12-4-11-20-2)15-5-7-17(18)8-6-15/h5-8,16,19H,3-4,9-14H2,1-2H3
InChIKeyIFRUPAJMOCHNQS-UHFFFAOYSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183686
2-(4-bromophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457082
2-(4-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79431850
4-(2-methoxyethoxy)-2-(4-methylphenyl)-N-propylbutan-1-amine
CID 79436715
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
2-(4-chlorophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649470
2-(4-bromophenyl)-3-ethoxy-N-propylpropan-1-amine
CID 103984791
2-(4-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79431613
2-(4-bromophenyl)-6-methoxy-N-(2-methylpropyl)hexan-1-amine
CID 104649474
2-(3-chlorophenyl)-4-(2-methoxyethoxy)-N-propylbutan-1-amine
CID 79443023
N-[2-[2-(3-methoxypropoxy)ethoxy]-2-phenylethyl]propan-1-amine
CID 103180489
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79430248

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine (CID 103183685) is 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine is CCCNCC(CCOCCCOC)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine?
The InChIKey is IFRUPAJMOCHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-3-10-19-14-16(9-13-21-12-4-11-20-2)15-5-7-17(18)8-6-15/h5-8,16,19H,3-4,9-14H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine?
2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 103183685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).