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

C11H16N4O — CID 115686192

IUPAC3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
SMILESCc1noc(CCCNCc2cc[nH]c2)n1
InChIInChI=1S/C11H16N4O/c1-9-14-11(16-15-9)3-2-5-12-7-10-4-6-13-8-10/h4,6,8,12-13H,2-3,5,7H2,1H3
InChIKeyJWTCDLWNVZCUBO-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.43
Rot. Bonds6

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

3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine (PubChem CID 115686192) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
PubChem CID115686192
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
SMILESCc1noc(CCCNCc2cc[nH]c2)n1
InChIInChI=1S/C11H16N4O/c1-9-14-11(16-15-9)3-2-5-12-7-10-4-6-13-8-10/h4,6,8,12-13H,2-3,5,7H2,1H3
InChIKeyJWTCDLWNVZCUBO-UHFFFAOYSA-N
XLogP1.43
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-3-ylmethyl)propan-1-amine;hydrochloride
CID 115615759
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
2-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]butan-1-amine
CID 115887438
N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648036
N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
CID 115686088
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
N-[(3-cyclopropylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414078
N-[(2-chlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648016

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine (CID 115686192) is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine is Cc1noc(CCCNCc2cc[nH]c2)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The InChIKey is JWTCDLWNVZCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-9-14-11(16-15-9)3-2-5-12-7-10-4-6-13-8-10/h4,6,8,12-13H,2-3,5,7H2,1H3.
What are the key properties of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine has a molecular weight of 220.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 115686192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).