2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine

C13H18N2O — CID 116931858

IUPAC2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H18N2O/c1-3-10(8-14-2)6-11-4-5-12-13(7-11)16-9-15-12/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyVUALNPJKTMNCAF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.62
Rot. Bonds5

About 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine

2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine (PubChem CID 116931858) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine
PubChem CID116931858
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H18N2O/c1-3-10(8-14-2)6-11-4-5-12-13(7-11)16-9-15-12/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyVUALNPJKTMNCAF-UHFFFAOYSA-N
XLogP2.62
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255151
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
1-amino-3-(1,3-benzoxazol-6-yl)propan-2-ol
CID 116859184
N-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]butan-1-amine
CID 116931795
1,3-benzoxazol-6-ylmethanamine
CID 55219292
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
2-[(4-ethoxy-3-methylphenyl)methyl]-N-methylbutan-1-amine
CID 116931822
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
2-[(4-iodophenyl)methyl]-N-methylbutan-1-amine
CID 65490309
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine?
The IUPAC name of 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine (CID 116931858) is 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine?
The canonical SMILES for 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine is CCC(CNC)Cc1ccc2ncoc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine?
The InChIKey is VUALNPJKTMNCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-10(8-14-2)6-11-4-5-12-13(7-11)16-9-15-12/h4-5,7,9-10,14H,3,6,8H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine?
2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine has a molecular weight of 218.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine is sourced from PubChem (CID 116931858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).