N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H20N2O — CID 80714455

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCn1ccc(CNC2CC3CCC2O3)c1
InChIInChI=1S/C13H20N2O/c1-2-15-6-5-10(9-15)8-14-12-7-11-3-4-13(12)16-11/h5-6,9,11-14H,2-4,7-8H2,1H3
InChIKeyRYMUOYWYWKSQSJ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.92
Rot. Bonds4

About N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80714455) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80714455
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCn1ccc(CNC2CC3CCC2O3)c1
InChIInChI=1S/C13H20N2O/c1-2-15-6-5-10(9-15)8-14-12-7-11-3-4-13(12)16-11/h5-6,9,11-14H,2-4,7-8H2,1H3
InChIKeyRYMUOYWYWKSQSJ-UHFFFAOYSA-N
XLogP1.92
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 66414811
N-[(1-ethylpyrrol-3-yl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 66413966
N-[(1-ethylpyrrol-3-yl)methyl]-2-propylcyclopropan-1-amine
CID 103270528
N-[(1-propylpyrrol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714698
2,6-dimethyl-4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80714508
N-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenyl]acetamide
CID 80602105
N-[(4-fluoro-3-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602681
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602479
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601702
N-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602288
N-[(1-cyclopentylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80720674

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80714455) is N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CCn1ccc(CNC2CC3CCC2O3)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is RYMUOYWYWKSQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-15-6-5-10(9-15)8-14-12-7-11-3-4-13(12)16-11/h5-6,9,11-14H,2-4,7-8H2,1H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 220.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80714455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).