4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline

C17H18N2O2 — CID 117098415

IUPAC4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
SMILESCC(C)c1nc2ccc(OCc3ccc(N)cc3)cc2o1
InChIInChI=1S/C17H18N2O2/c1-11(2)17-19-15-8-7-14(9-16(15)21-17)20-10-12-3-5-13(18)6-4-12/h3-9,11H,10,18H2,1-2H3
InChIKeySOSQBFUVYWTEBF-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.11
Rot. Bonds4

About 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline

4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline (PubChem CID 117098415) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline.

Molecular Properties

Compound Name4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
PubChem CID117098415
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
SMILESCC(C)c1nc2ccc(OCc3ccc(N)cc3)cc2o1
InChIInChI=1S/C17H18N2O2/c1-11(2)17-19-15-8-7-14(9-16(15)21-17)20-10-12-3-5-13(18)6-4-12/h3-9,11H,10,18H2,1-2H3
InChIKeySOSQBFUVYWTEBF-UHFFFAOYSA-N
XLogP4.11
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
CID 117098416
(2-propan-2-yl-1,3-benzoxazol-6-yl)methanamine
CID 82357425
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]propan-1-amine
CID 117098400
4-(1,3-benzoxazol-6-yloxymethyl)aniline
CID 117098377
6-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzoxazole
CID 175639874
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098351
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619
2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505182
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
CID 102696265
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
4-[(3-iodophenoxy)methyl]aniline
CID 43144814

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline?
The IUPAC name of 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline (CID 117098415) is 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline.
What is the SMILES notation for 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline?
The canonical SMILES for 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline is CC(C)c1nc2ccc(OCc3ccc(N)cc3)cc2o1.
What is the InChIKey of 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline?
The InChIKey is SOSQBFUVYWTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11(2)17-19-15-8-7-14(9-16(15)21-17)20-10-12-3-5-13(18)6-4-12/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline?
4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline has a molecular weight of 282.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline is sourced from PubChem (CID 117098415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).