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

C11H15N3O — CID 83832910

IUPACN'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCc1ccc2oc(NCCCN)nc2c1
InChIInChI=1S/C11H15N3O/c1-8-3-4-10-9(7-8)14-11(15-10)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyUSUCAWOMOMQRDT-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.90
Rot. Bonds4

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

N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 83832910) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID83832910
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCc1ccc2oc(NCCCN)nc2c1
InChIInChI=1S/C11H15N3O/c1-8-3-4-10-9(7-8)14-11(15-10)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyUSUCAWOMOMQRDT-UHFFFAOYSA-N
XLogP1.90
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.90
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-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 175701079
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine
CID 114732599
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one
CID 131940311
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 95788176
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
1-N-(6-methyl-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83832907
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
CID 79890125

Frequently Asked Questions

What is the IUPAC name of N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 83832910) is N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine is Cc1ccc2oc(NCCCN)nc2c1.
What is the InChIKey of N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is USUCAWOMOMQRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8-3-4-10-9(7-8)14-11(15-10)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3,(H,13,14).
What are the key properties of N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 205.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 83832910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).