2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine

C15H23N3O — CID 115203408

IUPAC2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
SMILESCc1nc2ccc(CCNCCC(C)CN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11(10-16)5-7-17-8-6-13-3-4-14-15(9-13)19-12(2)18-14/h3-4,9,11,17H,5-8,10,16H2,1-2H3
InChIKeyXQXOVWYKAJCNAL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.25
Rot. Bonds7

About 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine

2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine (PubChem CID 115203408) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
PubChem CID115203408
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
SMILESCc1nc2ccc(CCNCCC(C)CN)cc2o1
InChIInChI=1S/C15H23N3O/c1-11(10-16)5-7-17-8-6-13-3-4-14-15(9-13)19-12(2)18-14/h3-4,9,11,17H,5-8,10,16H2,1-2H3
InChIKeyXQXOVWYKAJCNAL-UHFFFAOYSA-N
XLogP2.25
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine?
The IUPAC name of 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine (CID 115203408) is 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine.
What is the SMILES notation for 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine?
The canonical SMILES for 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine is Cc1nc2ccc(CCNCCC(C)CN)cc2o1.
What is the InChIKey of 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine?
The InChIKey is XQXOVWYKAJCNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11(10-16)5-7-17-8-6-13-3-4-14-15(9-13)19-12(2)18-14/h3-4,9,11,17H,5-8,10,16H2,1-2H3.
What are the key properties of 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine?
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine has a molecular weight of 261.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115203408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).