N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine

C9H14N2O — CID 23006278

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine
SMILESCNCc1noc2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-10-6-8-7-4-2-3-5-9(7)12-11-8/h10H,2-6H2,1H3
InChIKeyWHFJWJYDAIHSKX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.27
Rot. Bonds2

About N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine

N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine (PubChem CID 23006278) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine
PubChem CID23006278
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine
SMILESCNCc1noc2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-10-6-8-7-4-2-3-5-9(7)12-11-8/h10H,2-6H2,1H3
InChIKeyWHFJWJYDAIHSKX-UHFFFAOYSA-N
XLogP1.27
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine (CID 23006278) is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine is CNCc1noc2c1CCCC2.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine?
The InChIKey is WHFJWJYDAIHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-10-6-8-7-4-2-3-5-9(7)12-11-8/h10H,2-6H2,1H3.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine?
N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine has a molecular weight of 166.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine is sourced from PubChem (CID 23006278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).