N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine

C13H17BrN2O — CID 134190163

IUPACN-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1noc2cc(Br)ccc12
InChIInChI=1S/C13H17BrN2O/c1-3-4-7-15-9(2)13-11-6-5-10(14)8-12(11)17-16-13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyXDYYHESYPBSFDQ-UHFFFAOYSA-N
MW297.20 g/mol
LogP4.04
Rot. Bonds5

About N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine

N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine (PubChem CID 134190163) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine
PubChem CID134190163
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC NameN-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine
SMILESCCCCNC(C)c1noc2cc(Br)ccc12
InChIInChI=1S/C13H17BrN2O/c1-3-4-7-15-9(2)13-11-6-5-10(14)8-12(11)17-16-13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyXDYYHESYPBSFDQ-UHFFFAOYSA-N
XLogP4.04
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 54.04
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

6-bromo-3-ethyl-1,2-benzoxazole
CID 105483617
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
6-bromo-N-methyl-1,2-benzoxazol-3-amine
CID 84690903
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N-(6-bromo-1,2-benzoxazol-3-yl)-3-methylbutanamide
CID 11988535
(6-bromo-1,2-benzoxazol-3-yl)oxythallium
CID 149275042
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
5-bromo-2-[1-(3-methylsulfanylpropylamino)ethyl]phenol
CID 104582561
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine?
The IUPAC name of N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine (CID 134190163) is N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine is CCCCNC(C)c1noc2cc(Br)ccc12.
What is the InChIKey of N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine?
The InChIKey is XDYYHESYPBSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-4-7-15-9(2)13-11-6-5-10(14)8-12(11)17-16-13/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine?
N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine has a molecular weight of 297.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-1,2-benzoxazol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 134190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).