2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine

C17H23ClN2O — CID 115539761

IUPAC2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
SMILESCCCCC1CCC(c2nc3cc(Cl)c(N)cc3o2)CC1
InChIInChI=1S/C17H23ClN2O/c1-2-3-4-11-5-7-12(8-6-11)17-20-15-9-13(18)14(19)10-16(15)21-17/h9-12H,2-8,19H2,1H3
InChIKeyPCLPOUWXSBLUAP-UHFFFAOYSA-N
MW306.84 g/mol
LogP5.53
Rot. Bonds4

About 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine

2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine (PubChem CID 115539761) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
PubChem CID115539761
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
SMILESCCCCC1CCC(c2nc3cc(Cl)c(N)cc3o2)CC1
InChIInChI=1S/C17H23ClN2O/c1-2-3-4-11-5-7-12(8-6-11)17-20-15-9-13(18)14(19)10-16(15)21-17/h9-12H,2-8,19H2,1H3
InChIKeyPCLPOUWXSBLUAP-UHFFFAOYSA-N
XLogP5.53
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.84
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43164921
[4-(6-chloro-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
CID 81433048
[4-(6-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
CID 79524790
5-(4-butylcyclohexyl)-4-chloro-1,2-oxazol-3-amine
CID 79555600
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
5-chloro-2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-6-amine
CID 115539832
cis-(1S,3R)-3-(6-chloro-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 106323743
2-(4-butylcyclohexyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 43513173
2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45142642
2-cyclobutyl-1,3-benzoxazol-6-amine
CID 43117903
1-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326434
4-(4-butylcyclohexyl)-6-chloropyrimidine
CID 121205634

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine (CID 115539761) is 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine is CCCCC1CCC(c2nc3cc(Cl)c(N)cc3o2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine?
The InChIKey is PCLPOUWXSBLUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-2-3-4-11-5-7-12(8-6-11)17-20-15-9-13(18)14(19)10-16(15)21-17/h9-12H,2-8,19H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine?
2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine has a molecular weight of 306.84 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).