1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine

C15H20BrNO — CID 104807733

IUPAC1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
SMILESCC#CCCOc1ccc(Br)cc1CC(N)CC
InChIInChI=1S/C15H20BrNO/c1-3-5-6-9-18-15-8-7-13(16)10-12(15)11-14(17)4-2/h7-8,10,14H,4,6,9,11,17H2,1-2H3
InChIKeySWLVBTJWROWJNM-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.52
Rot. Bonds6

About 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine

1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine (PubChem CID 104807733) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
PubChem CID104807733
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
SMILESCC#CCCOc1ccc(Br)cc1CC(N)CC
InChIInChI=1S/C15H20BrNO/c1-3-5-6-9-18-15-8-7-13(16)10-12(15)11-14(17)4-2/h7-8,10,14H,4,6,9,11,17H2,1-2H3
InChIKeySWLVBTJWROWJNM-UHFFFAOYSA-N
XLogP3.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
CID 104807754
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673
1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
CID 63420992
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530903
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
1-[5-bromo-2-(1,2-oxazol-4-ylmethoxy)phenyl]butan-2-amine
CID 54928874

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine (CID 104807733) is 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine is CC#CCCOc1ccc(Br)cc1CC(N)CC.
What is the InChIKey of 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine?
The InChIKey is SWLVBTJWROWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-5-6-9-18-15-8-7-13(16)10-12(15)11-14(17)4-2/h7-8,10,14H,4,6,9,11,17H2,1-2H3.
What are the key properties of 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine?
1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine has a molecular weight of 310.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine is sourced from PubChem (CID 104807733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).