N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine

C15H24BrNO — CID 63500692

IUPACN-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
SMILESCCCCOc1ccc(Br)cc1C(C)NCCC
InChIInChI=1S/C15H24BrNO/c1-4-6-10-18-15-8-7-13(16)11-14(15)12(3)17-9-5-2/h7-8,11-12,17H,4-6,9-10H2,1-3H3
InChIKeyABQNZVNUXGGDAP-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.69
Rot. Bonds8

About N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine

N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine (PubChem CID 63500692) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
PubChem CID63500692
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
SMILESCCCCOc1ccc(Br)cc1C(C)NCCC
InChIInChI=1S/C15H24BrNO/c1-4-6-10-18-15-8-7-13(16)11-14(15)12(3)17-9-5-2/h7-8,11-12,17H,4-6,9-10H2,1-3H3
InChIKeyABQNZVNUXGGDAP-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.69
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-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
N-[1-[2-(2-butoxyethoxy)-5-methylphenyl]ethyl]propan-1-amine
CID 61483064
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
N-[1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 62393061

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine (CID 63500692) is N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine is CCCCOc1ccc(Br)cc1C(C)NCCC.
What is the InChIKey of N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine?
The InChIKey is ABQNZVNUXGGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-6-10-18-15-8-7-13(16)11-14(15)12(3)17-9-5-2/h7-8,11-12,17H,4-6,9-10H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63500692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).