3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile

C17H22N2 — CID 102613024

IUPAC3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC1(CNC2CC(C#N)(c3ccccc3)C2)CCC1
InChIInChI=1S/C17H22N2/c1-16(8-5-9-16)13-19-15-10-17(11-15,12-18)14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-11,13H2,1H3
InChIKeyYORHNCCVAGBSNR-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.39
Rot. Bonds4

About 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile

3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 102613024) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID102613024
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC1(CNC2CC(C#N)(c3ccccc3)C2)CCC1
InChIInChI=1S/C17H22N2/c1-16(8-5-9-16)13-19-15-10-17(11-15,12-18)14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-11,13H2,1H3
InChIKeyYORHNCCVAGBSNR-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile (CID 102613024) is 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile is CC1(CNC2CC(C#N)(c3ccccc3)C2)CCC1.
What is the InChIKey of 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is YORHNCCVAGBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-16(8-5-9-16)13-19-15-10-17(11-15,12-18)14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-11,13H2,1H3.
What are the key properties of 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclobutyl)methylamino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102613024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).