N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine

C11H13ClN2O — CID 115215548

IUPACN-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine
SMILESCN(CCCCl)c1ccc2ncoc2c1
InChIInChI=1S/C11H13ClN2O/c1-14(6-2-5-12)9-3-4-10-11(7-9)15-8-13-10/h3-4,7-8H,2,5-6H2,1H3
InChIKeyAYUGPILLDVBTRJ-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.89
Rot. Bonds4

About N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine

N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine (PubChem CID 115215548) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine
PubChem CID115215548
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC NameN-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine
SMILESCN(CCCCl)c1ccc2ncoc2c1
InChIInChI=1S/C11H13ClN2O/c1-14(6-2-5-12)9-3-4-10-11(7-9)15-8-13-10/h3-4,7-8H,2,5-6H2,1H3
InChIKeyAYUGPILLDVBTRJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoxazole
CID 9228
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
N-(1,3-benzoxazol-6-yl)-N'-phenylurea
CID 3845234
N-6-Benzoxazolyl-N'-ethylthiourea
CID 3845244
2,2,2-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 1473012
1,3-Benzoxazol-6-amine
CID 584120
2-Methyl-1,3-benzoxazol-6-amine
CID 590539
1,3-Benzoxazol-4-amine
CID 1482202
5-Methoxy-1,3-benzoxazole
CID 12859508
US20230295140, Example 17
CID 156778574
US20230295140, Example 20
CID 156778626
US20230295140, Example 44
CID 162496683

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine?
The IUPAC name of N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine (CID 115215548) is N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine is CN(CCCCl)c1ccc2ncoc2c1.
What is the InChIKey of N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine?
The InChIKey is AYUGPILLDVBTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-14(6-2-5-12)9-3-4-10-11(7-9)15-8-13-10/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine?
N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine has a molecular weight of 224.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-methyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115215548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).