4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane

C19H29N3 — CID 91257528

IUPAC4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane
SMILESCC.N#CC1(c2ccccc2)CCC(N2CC(CN)C2)CC1
InChIInChI=1S/C17H23N3.C2H6/c18-10-14-11-20(12-14)16-6-8-17(13-19,9-7-16)15-4-2-1-3-5-15;1-2/h1-5,14,16H,6-12,18H2;1-2H3
InChIKeyGHXQOWGDVNPJQW-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.31
Rot. Bonds3

About 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane

4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane (PubChem CID 91257528) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane.

Molecular Properties

Compound Name4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane
PubChem CID91257528
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane
SMILESCC.N#CC1(c2ccccc2)CCC(N2CC(CN)C2)CC1
InChIInChI=1S/C17H23N3.C2H6/c18-10-14-11-20(12-14)16-6-8-17(13-19,9-7-16)15-4-2-1-3-5-15;1-2/h1-5,14,16H,6-12,18H2;1-2H3
InChIKeyGHXQOWGDVNPJQW-UHFFFAOYSA-N
XLogP3.31
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane?
The IUPAC name of 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane (CID 91257528) is 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane.
What is the SMILES notation for 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane?
The canonical SMILES for 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane is CC.N#CC1(c2ccccc2)CCC(N2CC(CN)C2)CC1.
What is the InChIKey of 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane?
The InChIKey is GHXQOWGDVNPJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3.C2H6/c18-10-14-11-20(12-14)16-6-8-17(13-19,9-7-16)15-4-2-1-3-5-15;1-2/h1-5,14,16H,6-12,18H2;1-2H3.
What are the key properties of 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane?
4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane has a molecular weight of 299.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane is sourced from PubChem (CID 91257528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).