N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline

C20H15ClN2O — CID 56737121

IUPACN-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
SMILESClc1ccc2oc(-c3ccc(NCc4ccccc4)cc3)nc2c1
InChIInChI=1S/C20H15ClN2O/c21-16-8-11-19-18(12-16)23-20(24-19)15-6-9-17(10-7-15)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2
InChIKeyNQBOHDCNOZISPN-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.76
Rot. Bonds4

About N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline

N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline (PubChem CID 56737121) has the molecular formula C20H15ClN2O and a molecular weight of 334.81 g/mol. Its IUPAC name is N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound NameN-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
PubChem CID56737121
Molecular FormulaC20H15ClN2O
Molecular Weight334.81 g/mol
Exact Mass334.09
IUPAC NameN-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
SMILESClc1ccc2oc(-c3ccc(NCc4ccccc4)cc3)nc2c1
InChIInChI=1S/C20H15ClN2O/c21-16-8-11-19-18(12-16)23-20(24-19)15-6-9-17(10-7-15)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2
InChIKeyNQBOHDCNOZISPN-UHFFFAOYSA-N
XLogP5.76
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine
CID 118900185
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263
2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 3816476
2-[4-(6-chloro-1,3-benzoxazol-2-yl)anilino]ethanol
CID 81433846
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
2-(4-chlorophenyl)-5-pyridin-2-yl-1,3-benzoxazole
CID 161074918
2-(2,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 95911059
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 46231324
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylpropanamide
CID 46264529

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline (CID 56737121) is N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline is Clc1ccc2oc(-c3ccc(NCc4ccccc4)cc3)nc2c1.
What is the InChIKey of N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is NQBOHDCNOZISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O/c21-16-8-11-19-18(12-16)23-20(24-19)15-6-9-17(10-7-15)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2.
What are the key properties of N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline?
N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 334.81 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 56737121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).