1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine

C13H19N3O — CID 115199442

IUPAC1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
SMILESCC(N)CCN(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H19N3O/c1-10(14)5-6-16(2)8-11-3-4-12-13(7-11)17-9-15-12/h3-4,7,9-10H,5-6,8,14H2,1-2H3
InChIKeyUBPMVRCJTGVLMU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds5

About 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine

1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine (PubChem CID 115199442) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
PubChem CID115199442
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
SMILESCC(N)CCN(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H19N3O/c1-10(14)5-6-16(2)8-11-3-4-12-13(7-11)17-9-15-12/h3-4,7,9-10H,5-6,8,14H2,1-2H3
InChIKeyUBPMVRCJTGVLMU-UHFFFAOYSA-N
XLogP2.00
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
N'-(1,3-benzoxazol-6-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204972
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
CID 115211956
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
[2-(1,3-benzoxazol-6-yl)ethyl-methylamino]methanol
CID 115229523
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine (CID 115199442) is 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine is CC(N)CCN(C)Cc1ccc2ncoc2c1.
What is the InChIKey of 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine?
The InChIKey is UBPMVRCJTGVLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(14)5-6-16(2)8-11-3-4-12-13(7-11)17-9-15-12/h3-4,7,9-10H,5-6,8,14H2,1-2H3.
What are the key properties of 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine?
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine has a molecular weight of 233.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 115199442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).