4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile

C14H17N3O — CID 115231847

IUPAC4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
SMILESCc1nc2ccc(CN(C)CCCC#N)cc2o1
InChIInChI=1S/C14H17N3O/c1-11-16-13-6-5-12(9-14(13)18-11)10-17(2)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyDRSGHRMMNNJUGR-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.87
Rot. Bonds5

About 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile

4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile (PubChem CID 115231847) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
PubChem CID115231847
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
SMILESCc1nc2ccc(CN(C)CCCC#N)cc2o1
InChIInChI=1S/C14H17N3O/c1-11-16-13-6-5-12(9-14(13)18-11)10-17(2)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyDRSGHRMMNNJUGR-UHFFFAOYSA-N
XLogP2.87
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
CID 115205939
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
1-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propan-2-one
CID 115235191

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile (CID 115231847) is 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile is Cc1nc2ccc(CN(C)CCCC#N)cc2o1.
What is the InChIKey of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile?
The InChIKey is DRSGHRMMNNJUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-16-13-6-5-12(9-14(13)18-11)10-17(2)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3.
What are the key properties of 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile?
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile is sourced from PubChem (CID 115231847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).