N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine

C17H17ClN2O — CID 2108047

IUPACN-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine
SMILESCCCCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-3-4-12-5-8-14(9-6-12)19-17-20-15-11-13(18)7-10-16(15)21-17/h5-11H,2-4H2,1H3,(H,19,20)
InChIKeyMUHHUNJGWAFKOL-UHFFFAOYSA-N
MW300.79 g/mol
LogP5.57
Rot. Bonds5

About N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine

N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine (PubChem CID 2108047) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine
PubChem CID2108047
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC NameN-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine
SMILESCCCCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-3-4-12-5-8-14(9-6-12)19-17-20-15-11-13(18)7-10-16(15)21-17/h5-11H,2-4H2,1H3,(H,19,20)
InChIKeyMUHHUNJGWAFKOL-UHFFFAOYSA-N
XLogP5.57
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.79
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
(5-butyl-1,3-benzoxazol-2-yl)hydrazine
CID 82230351
N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
N-(2-anilino-1,3-benzoxazol-5-yl)pentanamide
CID 142744266
ethane;N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 90886573
5-(2-aminoethyl)-N-(4-butylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968856
N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956627
N-(4-butylphenyl)-4-chloro-6-methylpyrimidin-2-amine
CID 12578912
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
CID 14688880
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
N-(4-butylphenyl)-6-chloro-2-propylpyrimidin-4-amine
CID 80939572

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine (CID 2108047) is N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine is CCCCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine?
The InChIKey is MUHHUNJGWAFKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-3-4-12-5-8-14(9-6-12)19-17-20-15-11-13(18)7-10-16(15)21-17/h5-11H,2-4H2,1H3,(H,19,20).
What are the key properties of N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine?
N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine has a molecular weight of 300.79 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 2108047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).