N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine

C10H11ClN2O — CID 115214866

IUPACN-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
SMILESClCCNCc1ccc2ncoc2c1
InChIInChI=1S/C10H11ClN2O/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,3-4,6H2
InChIKeyPULZZQGFDCFGCG-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.16
Rot. Bonds4

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

N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine (PubChem CID 115214866) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
PubChem CID115214866
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC NameN-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
SMILESClCCNCc1ccc2ncoc2c1
InChIInChI=1S/C10H11ClN2O/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,3-4,6H2
InChIKeyPULZZQGFDCFGCG-UHFFFAOYSA-N
XLogP2.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215321
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
CID 115210326
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
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine?
The IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine (CID 115214866) is N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine?
The canonical SMILES for N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine is ClCCNCc1ccc2ncoc2c1.
What is the InChIKey of N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine?
The InChIKey is PULZZQGFDCFGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,3-4,6H2.
What are the key properties of N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine?
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine has a molecular weight of 210.66 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine is sourced from PubChem (CID 115214866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).