3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine

C14H21N3O — CID 117040391

IUPAC3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
SMILESCc1nc2ccc(CN(C)C(C)CCN)cc2o1
InChIInChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-13-14(8-12)18-11(2)16-13/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyHFESQWMYKQAADH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.31
Rot. Bonds5

About 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine

3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine (PubChem CID 117040391) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
PubChem CID117040391
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
SMILESCc1nc2ccc(CN(C)C(C)CCN)cc2o1
InChIInChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-13-14(8-12)18-11(2)16-13/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyHFESQWMYKQAADH-UHFFFAOYSA-N
XLogP2.31
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 117040397
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
CID 115205939
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 117042047

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine (CID 117040391) is 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine is Cc1nc2ccc(CN(C)C(C)CCN)cc2o1.
What is the InChIKey of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine?
The InChIKey is HFESQWMYKQAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-13-14(8-12)18-11(2)16-13/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine?
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine has a molecular weight of 247.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 117040391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).