N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide

C12H15N3O — CID 58408180

IUPACN,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide
SMILESCc1nc2cc(C/N=C/N(C)C)ccc2o1
InChIInChI=1S/C12H15N3O/c1-9-14-11-6-10(4-5-12(11)16-9)7-13-8-15(2)3/h4-6,8H,7H2,1-3H3/b13-8+
InChIKeyKVNILMQGVKPIEQ-MDWZMJQESA-N
MW217.27 g/mol
LogP2.23
Rot. Bonds3

About N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide

N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide (PubChem CID 58408180) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide
PubChem CID58408180
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide
SMILESCc1nc2cc(C/N=C/N(C)C)ccc2o1
InChIInChI=1S/C12H15N3O/c1-9-14-11-6-10(4-5-12(11)16-9)7-13-8-15(2)3/h4-6,8H,7H2,1-3H3/b13-8+
InChIKeyKVNILMQGVKPIEQ-MDWZMJQESA-N
XLogP2.23
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimine
CID 143344954
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N-(hydrazinylmethyl)-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115261332
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 117040397
N',2,2-trimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,3-diamine
CID 115200125

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide (CID 58408180) is N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide is Cc1nc2cc(C/N=C/N(C)C)ccc2o1.
What is the InChIKey of N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide?
The InChIKey is KVNILMQGVKPIEQ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-14-11-6-10(4-5-12(11)16-9)7-13-8-15(2)3/h4-6,8H,7H2,1-3H3/b13-8+.
What are the key properties of N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide?
N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide has a molecular weight of 217.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]methanimidamide is sourced from PubChem (CID 58408180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).