3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine

C17H26N2O2 — CID 102697004

IUPAC3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine
SMILESCOc1ccc2oc(CCC(CCN)C(C)(C)C)nc2c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)12(9-10-18)5-8-16-19-14-11-13(20-4)6-7-15(14)21-16/h6-7,11-12H,5,8-10,18H2,1-4H3
InChIKeySJQWIHWGGNFJHF-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine

3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine (PubChem CID 102697004) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine
PubChem CID102697004
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine
SMILESCOc1ccc2oc(CCC(CCN)C(C)(C)C)nc2c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)12(9-10-18)5-8-16-19-14-11-13(20-4)6-7-15(14)21-16/h6-7,11-12H,5,8-10,18H2,1-4H3
InChIKeySJQWIHWGGNFJHF-UHFFFAOYSA-N
XLogP3.78
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 102696662
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
CID 102696845
N-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696947
2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
CID 83483455
(1S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 83859186
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
CID 102696265
3-amino-1-(6-methoxy-1,3-benzoxazol-2-yl)propan-1-ol
CID 107837480
3-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098165

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine?
The IUPAC name of 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine (CID 102697004) is 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine is COc1ccc2oc(CCC(CCN)C(C)(C)C)nc2c1.
What is the InChIKey of 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine?
The InChIKey is SJQWIHWGGNFJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)12(9-10-18)5-8-16-19-14-11-13(20-4)6-7-15(14)21-16/h6-7,11-12H,5,8-10,18H2,1-4H3.
What are the key properties of 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine?
3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 102697004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).