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

N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
CID 115201146
N'-(1,3-benzoxazol-6-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206397
N-(azetidin-3-ylmethyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115207431
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
N-(3-chloropropyl)-N-methyl-3H-benzimidazol-5-amine
CID 115215551
4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
CID 117039134
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
N-[3-(aminomethyl)phenyl]-N-methyl-1,3-benzoxazol-6-amine
CID 117041534
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
3-N-(1,3-benzoxazol-6-yl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117041076
N-(1,3-benzoxazol-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178685

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).