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

C12H17N3O — CID 107323559

IUPACN'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
SMILESNCCCCCNc1nc2ccccc2o1
InChIInChI=1S/C12H17N3O/c13-8-4-1-5-9-14-12-15-10-6-2-3-7-11(10)16-12/h2-3,6-7H,1,4-5,8-9,13H2,(H,14,15)
InChIKeyKBYOEUCJBFHPIQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.37
Rot. Bonds6

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

N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine (PubChem CID 107323559) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
PubChem CID107323559
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
SMILESNCCCCCNc1nc2ccccc2o1
InChIInChI=1S/C12H17N3O/c13-8-4-1-5-9-14-12-15-10-6-2-3-7-11(10)16-12/h2-3,6-7H,1,4-5,8-9,13H2,(H,14,15)
InChIKeyKBYOEUCJBFHPIQ-UHFFFAOYSA-N
XLogP2.37
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.37
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-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
N-(7-methyloctyl)-1,3-benzoxazol-2-amine
CID 107816169
N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
CID 87717718
N-(5-methylhexyl)-1,3-benzoxazol-2-amine
CID 79003498
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 175701079
N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 83832910
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 70693739

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine (CID 107323559) is N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine is NCCCCCNc1nc2ccccc2o1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine?
The InChIKey is KBYOEUCJBFHPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-8-4-1-5-9-14-12-15-10-6-2-3-7-11(10)16-12/h2-3,6-7H,1,4-5,8-9,13H2,(H,14,15).
What are the key properties of N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine?
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine is sourced from PubChem (CID 107323559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).