1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine

C9H9ClN2O — CID 115263067

IUPAC1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
SMILESClCNCc1ccc2ncoc2c1
InChIInChI=1S/C9H9ClN2O/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3,6,11H,4-5H2
InChIKeyDBQLSBYNSKFDII-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.11
Rot. Bonds3

About 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine

1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine (PubChem CID 115263067) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
PubChem CID115263067
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
SMILESClCNCc1ccc2ncoc2c1
InChIInChI=1S/C9H9ClN2O/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3,6,11H,4-5H2
InChIKeyDBQLSBYNSKFDII-UHFFFAOYSA-N
XLogP2.11
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
1,3-benzoxazol-6-ylmethanamine
CID 55219292
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclobutane-1-carbonitrile
CID 115245286
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
CID 115210326

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine (CID 115263067) is 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine is ClCNCc1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine?
The InChIKey is DBQLSBYNSKFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-5-11-4-7-1-2-8-9(3-7)13-6-12-8/h1-3,6,11H,4-5H2.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine?
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine has a molecular weight of 196.64 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine is sourced from PubChem (CID 115263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).