2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine

C13H17ClN2O — CID 115215321

IUPAC2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCCCl)c1ccc2ncoc2c1
InChIInChI=1S/C13H17ClN2O/c1-13(2,8-15-6-5-14)10-3-4-11-12(7-10)17-9-16-11/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyOQPXBHPUTQEAMR-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.93
Rot. Bonds5

About 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine

2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine (PubChem CID 115215321) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
PubChem CID115215321
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCCCl)c1ccc2ncoc2c1
InChIInChI=1S/C13H17ClN2O/c1-13(2,8-15-6-5-14)10-3-4-11-12(7-10)17-9-16-11/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyOQPXBHPUTQEAMR-UHFFFAOYSA-N
XLogP2.93
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.93
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

2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]ethanol
CID 115216559
N-(azetidin-3-ylmethyl)-2-(1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
CID 115208013
2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129810
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
CID 115169614
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
CID 115215295
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine (CID 115215321) is 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine is CC(C)(CNCCCl)c1ccc2ncoc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine?
The InChIKey is OQPXBHPUTQEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,8-15-6-5-14)10-3-4-11-12(7-10)17-9-16-11/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine?
2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine has a molecular weight of 252.74 g/mol, XLogP of 2.93, 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-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115215321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).