N-but-1-ynyl-1,3-benzoxazol-2-amine

C11H10N2O — CID 18995591

IUPACN-but-1-ynyl-1,3-benzoxazol-2-amine
SMILESCCC#CNc1nc2ccccc2o1
InChIInChI=1S/C11H10N2O/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2H2,1H3,(H,12,13)
InChIKeyRRLXVMUXFRAWSW-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.61
Rot. Bonds1

About N-but-1-ynyl-1,3-benzoxazol-2-amine

N-but-1-ynyl-1,3-benzoxazol-2-amine (PubChem CID 18995591) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is N-but-1-ynyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-but-1-ynyl-1,3-benzoxazol-2-amine
PubChem CID18995591
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC NameN-but-1-ynyl-1,3-benzoxazol-2-amine
SMILESCCC#CNc1nc2ccccc2o1
InChIInChI=1S/C11H10N2O/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2H2,1H3,(H,12,13)
InChIKeyRRLXVMUXFRAWSW-UHFFFAOYSA-N
XLogP2.61
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(3-methylpentan-2-yl)-1,3-benzoxazol-2-amine
CID 61397667
2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
CID 113252094
ethane;N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 90886573
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
CID 79106270
2-(1,3-benzoxazol-2-ylamino)-2-methylpropan-1-ol
CID 60969632
N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzoxazol-2-amine
CID 102913887
2-ethyl-1,3-benzoxazole
CID 23239
N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
CID 171038353
N-(1-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 62842604

Frequently Asked Questions

What is the IUPAC name of N-but-1-ynyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-but-1-ynyl-1,3-benzoxazol-2-amine (CID 18995591) is N-but-1-ynyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-but-1-ynyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-but-1-ynyl-1,3-benzoxazol-2-amine is CCC#CNc1nc2ccccc2o1.
What is the InChIKey of N-but-1-ynyl-1,3-benzoxazol-2-amine?
The InChIKey is RRLXVMUXFRAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2H2,1H3,(H,12,13).
What are the key properties of N-but-1-ynyl-1,3-benzoxazol-2-amine?
N-but-1-ynyl-1,3-benzoxazol-2-amine has a molecular weight of 186.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-ynyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 18995591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).