N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine

C17H26N2O — CID 43745098

IUPACN-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCCCCCCCNc1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C17H26N2O/c1-4-5-6-7-8-11-18-14-9-10-16-15(12-14)19-17(20-16)13(2)3/h9-10,12-13,18H,4-8,11H2,1-3H3
InChIKeyUMLOLWRBVAFNFH-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.33
Rot. Bonds8

About N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine

N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine (PubChem CID 43745098) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine
PubChem CID43745098
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCCCCCCCNc1ccc2oc(C(C)C)nc2c1
InChIInChI=1S/C17H26N2O/c1-4-5-6-7-8-11-18-14-9-10-16-15(12-14)19-17(20-16)13(2)3/h9-10,12-13,18H,4-8,11H2,1-3H3
InChIKeyUMLOLWRBVAFNFH-UHFFFAOYSA-N
XLogP5.33
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745087
N-octan-2-yl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745099
2-ethyl-N-hexyl-1,3-benzoxazol-5-amine
CID 63451586
N-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 103439136
N-[(2-ethylpyrazol-3-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 115762013
N-[(1-ethylimidazol-2-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 62350283
N-(piperidin-2-ylmethyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 106633538
N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 66118117
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
5-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazole
CID 84678196
N-hexadecylnaphthalen-2-amine
CID 12796089

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine?
The IUPAC name of N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine (CID 43745098) is N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine is CCCCCCCNc1ccc2oc(C(C)C)nc2c1.
What is the InChIKey of N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine?
The InChIKey is UMLOLWRBVAFNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-5-6-7-8-11-18-14-9-10-16-15(12-14)19-17(20-16)13(2)3/h9-10,12-13,18H,4-8,11H2,1-3H3.
What are the key properties of N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine?
N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine has a molecular weight of 274.41 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 43745098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).