2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile

C12H20N2O — CID 106401934

IUPAC2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile
SMILESC=CCCOCCNCC1(CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-2-3-9-15-10-8-14-11-12(4-5-12)6-7-13/h2,14H,1,3-6,8-11H2
InChIKeyNWXDCCMMBGMPIB-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.86
Rot. Bonds9

About 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile

2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile (PubChem CID 106401934) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile
PubChem CID106401934
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile
SMILESC=CCCOCCNCC1(CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-2-3-9-15-10-8-14-11-12(4-5-12)6-7-13/h2,14H,1,3-6,8-11H2
InChIKeyNWXDCCMMBGMPIB-UHFFFAOYSA-N
XLogP1.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile (CID 106401934) is 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile is C=CCCOCCNCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?
The InChIKey is NWXDCCMMBGMPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-9-15-10-8-14-11-12(4-5-12)6-7-13/h2,14H,1,3-6,8-11H2.
What are the key properties of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 106401934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).