6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one

C14H19ClN2O2 — CID 82214976

IUPAC6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
SMILESCCCCN(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H19ClN2O2/c1-3-4-7-17(2)9-11(15)10-5-6-12-13(8-10)19-14(18)16-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyHLNXLEZJNAJABZ-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.13
Rot. Bonds6

About 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one

6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 82214976) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
PubChem CID82214976
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
SMILESCCCCN(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H19ClN2O2/c1-3-4-7-17(2)9-11(15)10-5-6-12-13(8-10)19-14(18)16-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyHLNXLEZJNAJABZ-UHFFFAOYSA-N
XLogP3.13
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 82214973
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
N-[2-chloro-2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-methylbutan-1-amine
CID 82215306
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939

Frequently Asked Questions

What is the IUPAC name of 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one (CID 82214976) is 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one is CCCCN(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HLNXLEZJNAJABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-4-7-17(2)9-11(15)10-5-6-12-13(8-10)19-14(18)16-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18).
What are the key properties of 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 282.77 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82214976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).