N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide

C12H15N3O2 — CID 87717718

IUPACN-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
SMILESO=CNCCCCNc1nc2ccccc2o1
InChIInChI=1S/C12H15N3O2/c16-9-13-7-3-4-8-14-12-15-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,16)(H,14,15)
InChIKeyJCLOKSIXIXDOKK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.77
Rot. Bonds7

About N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide

N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide (PubChem CID 87717718) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
PubChem CID87717718
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
SMILESO=CNCCCCNc1nc2ccccc2o1
InChIInChI=1S/C12H15N3O2/c16-9-13-7-3-4-8-14-12-15-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,16)(H,14,15)
InChIKeyJCLOKSIXIXDOKK-UHFFFAOYSA-N
XLogP1.77
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
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-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
N-(1,3-benzoxazol-2-ylamino)formamide
CID 15893148
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 70693739

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide (CID 87717718) is N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide is O=CNCCCCNc1nc2ccccc2o1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide?
The InChIKey is JCLOKSIXIXDOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-9-13-7-3-4-8-14-12-15-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,16)(H,14,15).
What are the key properties of N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide?
N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide has a molecular weight of 233.27 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide is sourced from PubChem (CID 87717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).