N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C14H22N4O — CID 66404925

IUPACN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2nc(C(C)C)no2)c1
InChIInChI=1S/C14H22N4O/c1-4-6-15-8-12-5-7-18(9-12)10-13-16-14(11(2)3)17-19-13/h5,7,9,11,15H,4,6,8,10H2,1-3H3
InChIKeyYHCBNPHNRKBYSQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.54
Rot. Bonds7

About N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66404925) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66404925
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC NameN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2nc(C(C)C)no2)c1
InChIInChI=1S/C14H22N4O/c1-4-6-15-8-12-5-7-18(9-12)10-13-16-14(11(2)3)17-19-13/h5,7,9,11,15H,4,6,8,10H2,1-3H3
InChIKeyYHCBNPHNRKBYSQ-UHFFFAOYSA-N
XLogP2.54
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

2-methoxy-N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404405
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 60720301
2-methyl-N-[[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405412
2-methyl-1-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097601
1-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79110132
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405125
N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404727
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404327
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66404925) is N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2nc(C(C)C)no2)c1.
What is the InChIKey of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is YHCBNPHNRKBYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-6-15-8-12-5-7-18(9-12)10-13-16-14(11(2)3)17-19-13/h5,7,9,11,15H,4,6,8,10H2,1-3H3.
What are the key properties of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 262.36 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66404925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).