1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

C16H26BrNO — CID 63477064

IUPAC1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCC(NCCOCCC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO/c1-4-16(14-5-7-15(17)8-6-14)18-10-12-19-11-9-13(2)3/h5-8,13,16,18H,4,9-12H2,1-3H3
InChIKeyAJKKPSBFIPYGMV-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.55
Rot. Bonds9

About 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (PubChem CID 63477064) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
PubChem CID63477064
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCC(NCCOCCC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO/c1-4-16(14-5-7-15(17)8-6-14)18-10-12-19-11-9-13(2)3/h5-8,13,16,18H,4,9-12H2,1-3H3
InChIKeyAJKKPSBFIPYGMV-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.55
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-(4-bromophenyl)-N-(3-propoxypropyl)propan-1-amine
CID 82941084
5-[1-(4-bromophenyl)propylamino]pentan-2-ol
CID 107270293
1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine
CID 106451818
2-(4-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79431850
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
1-(2,4-dibromophenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 55193521
1-(4-bromophenyl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115676446
N-[1-(4-bromophenyl)propyl]-3-methylpentan-2-amine
CID 43692297
1-bromo-4-[2-(3-methylbutoxy)ethyl]benzene
CID 91691607
1-(4-bromophenyl)-N-ethoxypropan-1-amine
CID 80712261
N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
(1R)-1-(4-methoxyphenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 81370490

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (CID 63477064) is 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is CCC(NCCOCCC(C)C)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The InChIKey is AJKKPSBFIPYGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-16(14-5-7-15(17)8-6-14)18-10-12-19-11-9-13(2)3/h5-8,13,16,18H,4,9-12H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).