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

C9H15ClN2O — CID 45382085

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride
SMILESCNCc1noc2c1CCCC2.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-10-6-8-7-4-2-3-5-9(7)12-11-8;/h10H,2-6H2,1H3;1H
InChIKeyXPCQADKBFJGPFV-UHFFFAOYSA-N
MW202.68 g/mol
LogP1.69
Rot. Bonds2

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

N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride (PubChem CID 45382085) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride
PubChem CID45382085
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride
SMILESCNCc1noc2c1CCCC2.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-10-6-8-7-4-2-3-5-9(7)12-11-8;/h10H,2-6H2,1H3;1H
InChIKeyXPCQADKBFJGPFV-UHFFFAOYSA-N
XLogP1.69
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 51.69
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;hydrochloride?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride (CID 45382085) is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride is CNCc1noc2c1CCCC2.Cl.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride?
The InChIKey is XPCQADKBFJGPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.ClH/c1-10-6-8-7-4-2-3-5-9(7)12-11-8;/h10H,2-6H2,1H3;1H.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride?
N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine;hydrochloride has a molecular weight of 202.68 g/mol, XLogP of 1.69, 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;hydrochloride is sourced from PubChem (CID 45382085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).