1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol

C17H17ClN2O2 — CID 168638675

IUPAC1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
SMILESCc1ccc(-c2nc3cc(NCC(O)CCl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN2O2/c1-11-2-4-12(5-3-11)17-20-15-8-13(6-7-16(15)22-17)19-10-14(21)9-18/h2-8,14,19,21H,9-10H2,1H3
InChIKeyAOZZIKICONAEOJ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.81
Rot. Bonds5

About 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol

1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol (PubChem CID 168638675) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
PubChem CID168638675
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
SMILESCc1ccc(-c2nc3cc(NCC(O)CCl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN2O2/c1-11-2-4-12(5-3-11)17-20-15-8-13(6-7-16(15)22-17)19-10-14(21)9-18/h2-8,14,19,21H,9-10H2,1H3
InChIKeyAOZZIKICONAEOJ-UHFFFAOYSA-N
XLogP3.81
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
CID 168638674
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]formamide
CID 168653350
N-ethyl-2-(4-iodophenyl)-1,3-benzoxazol-5-amine
CID 91682505
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol (CID 168638675) is 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol is Cc1ccc(-c2nc3cc(NCC(O)CCl)ccc3o2)cc1.
What is the InChIKey of 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol?
The InChIKey is AOZZIKICONAEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-11-2-4-12(5-3-11)17-20-15-8-13(6-7-16(15)22-17)19-10-14(21)9-18/h2-8,14,19,21H,9-10H2,1H3.
What are the key properties of 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol?
1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol has a molecular weight of 316.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol is sourced from PubChem (CID 168638675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).