N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline

C17H18N2O2 — CID 102696845

IUPACN-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
SMILESCOc1ccc2oc(CCCNc3ccccc3)nc2c1
InChIInChI=1S/C17H18N2O2/c1-20-14-9-10-16-15(12-14)19-17(21-16)8-5-11-18-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyHACHTYJOMJLVFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.88
Rot. Bonds6

About N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline

N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline (PubChem CID 102696845) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
PubChem CID102696845
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
SMILESCOc1ccc2oc(CCCNc3ccccc3)nc2c1
InChIInChI=1S/C17H18N2O2/c1-20-14-9-10-16-15(12-14)19-17(21-16)8-5-11-18-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyHACHTYJOMJLVFY-UHFFFAOYSA-N
XLogP3.88
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696947
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
3-(5-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 102696662
N-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696512
2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
CID 83483455
3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine
CID 102697004
N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110711871
3-[3-(4-methoxyanilino)propyl]chromen-2-one
CID 50941620
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
CID 133405981

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline?
The IUPAC name of N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline (CID 102696845) is N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline.
What is the SMILES notation for N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline?
The canonical SMILES for N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline is COc1ccc2oc(CCCNc3ccccc3)nc2c1.
What is the InChIKey of N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline?
The InChIKey is HACHTYJOMJLVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-14-9-10-16-15(12-14)19-17(21-16)8-5-11-18-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3.
What are the key properties of N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline?
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline has a molecular weight of 282.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline is sourced from PubChem (CID 102696845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).