N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine

C17H17ClN2O — CID 106816642

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ccc(C)c(Cl)c3)ccc2o1
InChIInChI=1S/C17H17ClN2O/c1-3-17-20-15-9-13(6-7-16(15)21-17)19-10-12-5-4-11(2)14(18)8-12/h4-9,19H,3,10H2,1-2H3
InChIKeyKFRUFJGWKHUFFA-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.96
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine

N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine (PubChem CID 106816642) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine
PubChem CID106816642
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ccc(C)c(Cl)c3)ccc2o1
InChIInChI=1S/C17H17ClN2O/c1-3-17-20-15-9-13(6-7-16(15)21-17)19-10-12-5-4-11(2)14(18)8-12/h4-9,19H,3,10H2,1-2H3
InChIKeyKFRUFJGWKHUFFA-UHFFFAOYSA-N
XLogP4.96
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine (CID 106816642) is N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine is CCc1nc2cc(NCc3ccc(C)c(Cl)c3)ccc2o1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine?
The InChIKey is KFRUFJGWKHUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-3-17-20-15-9-13(6-7-16(15)21-17)19-10-12-5-4-11(2)14(18)8-12/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine?
N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine has a molecular weight of 300.79 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 106816642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).