N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine

C10H12BrN3O — CID 175701079

IUPACN'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2cc(Br)ccc2o1
InChIInChI=1S/C10H12BrN3O/c11-7-2-3-9-8(6-7)14-10(15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyUJXDAOREYRFWLB-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.35
Rot. Bonds4

About N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine

N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 175701079) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID175701079
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC NameN'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2cc(Br)ccc2o1
InChIInChI=1S/C10H12BrN3O/c11-7-2-3-9-8(6-7)14-10(15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyUJXDAOREYRFWLB-UHFFFAOYSA-N
XLogP2.35
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 83832910
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308929
N'-(6-chloro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 83835155
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
N-[(5-bromo-2-fluorophenyl)methyl]-1,3-benzoxazol-2-amine
CID 47184777
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
CID 79890125
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 175701079) is N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine is NCCCNc1nc2cc(Br)ccc2o1.
What is the InChIKey of N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is UJXDAOREYRFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c11-7-2-3-9-8(6-7)14-10(15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14).
What are the key properties of N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 270.13 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 175701079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).