3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine

C13H19N3O — CID 116934225

IUPAC3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
SMILESCc1nc2cc(C(N)CC(C)CN)ccc2o1
InChIInChI=1S/C13H19N3O/c1-8(7-14)5-11(15)10-3-4-13-12(6-10)16-9(2)17-13/h3-4,6,8,11H,5,7,14-15H2,1-2H3
InChIKeyPQBDRAMJPAXTTG-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.12
Rot. Bonds4

About 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine

3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine (PubChem CID 116934225) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
PubChem CID116934225
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
SMILESCc1nc2cc(C(N)CC(C)CN)ccc2o1
InChIInChI=1S/C13H19N3O/c1-8(7-14)5-11(15)10-3-4-13-12(6-10)16-9(2)17-13/h3-4,6,8,11H,5,7,14-15H2,1-2H3
InChIKeyPQBDRAMJPAXTTG-UHFFFAOYSA-N
XLogP2.12
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
3-methoxy-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 116835654
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
CID 116934237
N'-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2-propan-2-ylpropane-1,3-diamine
CID 116945914
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The IUPAC name of 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine (CID 116934225) is 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine.
What is the SMILES notation for 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The canonical SMILES for 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine is Cc1nc2cc(C(N)CC(C)CN)ccc2o1.
What is the InChIKey of 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The InChIKey is PQBDRAMJPAXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(7-14)5-11(15)10-3-4-13-12(6-10)16-9(2)17-13/h3-4,6,8,11H,5,7,14-15H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine has a molecular weight of 233.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine is sourced from PubChem (CID 116934225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).