N-(4-chlorobutyl)-1,3-benzoxazol-2-amine

C11H13ClN2O — CID 106845081

IUPACN-(4-chlorobutyl)-1,3-benzoxazol-2-amine
SMILESClCCCCNc1nc2ccccc2o1
InChIInChI=1S/C11H13ClN2O/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyISVFAHZHMDBPSC-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.26
Rot. Bonds5

About N-(4-chlorobutyl)-1,3-benzoxazol-2-amine

N-(4-chlorobutyl)-1,3-benzoxazol-2-amine (PubChem CID 106845081) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is N-(4-chlorobutyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-1,3-benzoxazol-2-amine
PubChem CID106845081
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC NameN-(4-chlorobutyl)-1,3-benzoxazol-2-amine
SMILESClCCCCNc1nc2ccccc2o1
InChIInChI=1S/C11H13ClN2O/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyISVFAHZHMDBPSC-UHFFFAOYSA-N
XLogP3.26
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
CID 87717718
N-(5-methylhexyl)-1,3-benzoxazol-2-amine
CID 79003498
N-(7-methyloctyl)-1,3-benzoxazol-2-amine
CID 107816169
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
N-propyl-1,3-benzoxazol-2-amine
CID 584386
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
N-(4-chloro-2-methylbutyl)-1,3-benzoxazol-2-amine
CID 66089941
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470
N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 70693739
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
CID 115306743

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-chlorobutyl)-1,3-benzoxazol-2-amine (CID 106845081) is N-(4-chlorobutyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-1,3-benzoxazol-2-amine is ClCCCCNc1nc2ccccc2o1.
What is the InChIKey of N-(4-chlorobutyl)-1,3-benzoxazol-2-amine?
The InChIKey is ISVFAHZHMDBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-11/h1-2,5-6H,3-4,7-8H2,(H,13,14).
What are the key properties of N-(4-chlorobutyl)-1,3-benzoxazol-2-amine?
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine has a molecular weight of 224.69 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106845081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).