4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine

C12H15BrN2O — CID 104685987

IUPAC4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
SMILESCC(CCCN)c1nc2cccc(Br)c2o1
InChIInChI=1S/C12H15BrN2O/c1-8(4-3-7-14)12-15-10-6-2-5-9(13)11(10)16-12/h2,5-6,8H,3-4,7,14H2,1H3
InChIKeyZTMFXLDWPBKTAQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.43
Rot. Bonds4

About 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine

4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine (PubChem CID 104685987) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine.

Molecular Properties

Compound Name4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
PubChem CID104685987
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
SMILESCC(CCCN)c1nc2cccc(Br)c2o1
InChIInChI=1S/C12H15BrN2O/c1-8(4-3-7-14)12-15-10-6-2-5-9(13)11(10)16-12/h2,5-6,8H,3-4,7,14H2,1H3
InChIKeyZTMFXLDWPBKTAQ-UHFFFAOYSA-N
XLogP3.43
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2-(difluoromethyl)-1,3-benzoxazole
CID 131119022
2-(7-bromo-1,3-benzoxazol-2-yl)propanoic acid
CID 83866963
2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile
CID 130132782
3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500360
2-(7-bromo-1,3-benzoxazol-2-yl)propan-2-amine
CID 81494751
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
3-(7-propan-2-yl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82230825
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
7-ethyl-2-propan-2-yl-1,3-benzoxazole
CID 82229866
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanamine
CID 170958710

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine?
The IUPAC name of 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine (CID 104685987) is 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine.
What is the SMILES notation for 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine?
The canonical SMILES for 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine is CC(CCCN)c1nc2cccc(Br)c2o1.
What is the InChIKey of 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine?
The InChIKey is ZTMFXLDWPBKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8(4-3-7-14)12-15-10-6-2-5-9(13)11(10)16-12/h2,5-6,8H,3-4,7,14H2,1H3.
What are the key properties of 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine?
4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine has a molecular weight of 283.17 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine is sourced from PubChem (CID 104685987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).