3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine

C14H21N3O — CID 117040397

IUPAC3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1nc2cc(CN(C)C(C)CCN)ccc2o1
InChIInChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-14-13(8-12)16-11(2)18-14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyQYPGILCGMPAYNT-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.31
Rot. Bonds5

About 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine

3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine (PubChem CID 117040397) 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-5-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
PubChem CID117040397
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1nc2cc(CN(C)C(C)CCN)ccc2o1
InChIInChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-14-13(8-12)16-11(2)18-14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyQYPGILCGMPAYNT-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-6-yl)methyl]butane-1,3-diamine
CID 117040391
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
N',2,2-trimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,3-diamine
CID 115200125
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 117042052
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine (CID 117040397) is 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine is Cc1nc2cc(CN(C)C(C)CCN)ccc2o1.
What is the InChIKey of 3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine?
The InChIKey is QYPGILCGMPAYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(6-7-15)17(3)9-12-4-5-14-13(8-12)16-11(2)18-14/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-5-yl)methyl]butane-1,3-diamine?
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-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-5-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 117040397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).