2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile

C16H17N3 — CID 79103383

IUPAC2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ccc(C(N)C2CC2)c1
InChIInChI=1S/C16H17N3/c17-9-13-3-1-2-4-14(13)10-19-8-7-15(11-19)16(18)12-5-6-12/h1-4,7-8,11-12,16H,5-6,10,18H2
InChIKeyAKPZVIXESZPSRO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.82
Rot. Bonds4

About 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile

2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79103383) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID79103383
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ccc(C(N)C2CC2)c1
InChIInChI=1S/C16H17N3/c17-9-13-3-1-2-4-14(13)10-19-8-7-15(11-19)16(18)12-5-6-12/h1-4,7-8,11-12,16H,5-6,10,18H2
InChIKeyAKPZVIXESZPSRO-UHFFFAOYSA-N
XLogP2.82
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile (CID 79103383) is 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1ccc(C(N)C2CC2)c1.
What is the InChIKey of 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is AKPZVIXESZPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-9-13-3-1-2-4-14(13)10-19-8-7-15(11-19)16(18)12-5-6-12/h1-4,7-8,11-12,16H,5-6,10,18H2.
What are the key properties of 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile?
2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).