6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine

C15H14ClN3O — CID 152669842

IUPAC6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(NCCCc3ccncc3)noc2c1
InChIInChI=1S/C15H14ClN3O/c16-12-3-4-13-14(10-12)20-19-15(13)18-7-1-2-11-5-8-17-9-6-11/h3-6,8-10H,1-2,7H2,(H,18,19)
InChIKeyZLHHLNCNGVBJDT-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.92
Rot. Bonds5

About 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine

6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine (PubChem CID 152669842) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine
PubChem CID152669842
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(NCCCc3ccncc3)noc2c1
InChIInChI=1S/C15H14ClN3O/c16-12-3-4-13-14(10-12)20-19-15(13)18-7-1-2-11-5-8-17-9-6-11/h3-6,8-10H,1-2,7H2,(H,18,19)
InChIKeyZLHHLNCNGVBJDT-UHFFFAOYSA-N
XLogP3.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-pyridin-4-yl-1,2-benzoxazol-3-amine
CID 15870137
4-chloro-2-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 114255842
N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine
CID 83834388
4-[3-(3-chlorophenyl)propyl]pyridine
CID 19783328
5-chloro-2-(3-pyridin-4-ylpropoxy)aniline
CID 29006395
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
N-(2-methoxyethyl)-3-pyridin-4-ylpropan-1-amine
CID 62549187
3-chloro-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 83107247
N-[2-(2,4-dichlorophenyl)ethyl]-2-pyridin-4-ylethanamine
CID 60649518
3-bromo-5-chloro-N-(3-phenylpropyl)pyridin-2-amine
CID 114835697
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
7-chloro-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]quinolin-4-amine
CID 133347532

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine (CID 152669842) is 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine is Clc1ccc2c(NCCCc3ccncc3)noc2c1.
What is the InChIKey of 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine?
The InChIKey is ZLHHLNCNGVBJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-12-3-4-13-14(10-12)20-19-15(13)18-7-1-2-11-5-8-17-9-6-11/h3-6,8-10H,1-2,7H2,(H,18,19).
What are the key properties of 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine?
6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine has a molecular weight of 287.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 152669842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).