3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline

C16H17N3O — CID 115211956

IUPAC3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1cccc(N)c1)Cc1ccc2ncoc2c1
InChIInChI=1S/C16H17N3O/c1-19(9-12-3-2-4-14(17)7-12)10-13-5-6-15-16(8-13)20-11-18-15/h2-8,11H,9-10,17H2,1H3
InChIKeyZNKUZDXJYOBZGB-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.04
Rot. Bonds4

About 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline

3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline (PubChem CID 115211956) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
PubChem CID115211956
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1cccc(N)c1)Cc1ccc2ncoc2c1
InChIInChI=1S/C16H17N3O/c1-19(9-12-3-2-4-14(17)7-12)10-13-5-6-15-16(8-13)20-11-18-15/h2-8,11H,9-10,17H2,1H3
InChIKeyZNKUZDXJYOBZGB-UHFFFAOYSA-N
XLogP3.04
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
2-N-(1,3-benzoxazol-6-ylmethyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126099
N'-(1,3-benzoxazol-6-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204972
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
1,3-benzoxazol-6-amine
CID 584120
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
1,3-benzoxazol-6-ylmethanamine
CID 55219292
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 61426758
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline?
The IUPAC name of 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline (CID 115211956) is 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline?
The canonical SMILES for 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline is CN(Cc1cccc(N)c1)Cc1ccc2ncoc2c1.
What is the InChIKey of 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline?
The InChIKey is ZNKUZDXJYOBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(9-12-3-2-4-14(17)7-12)10-13-5-6-15-16(8-13)20-11-18-15/h2-8,11H,9-10,17H2,1H3.
What are the key properties of 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline?
3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 115211956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).