4-(methylamino)-3-propylbenzonitrile

C11H14N2 — CID 145178968

IUPAC4-(methylamino)-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1NC
InChIInChI=1S/C11H14N2/c1-3-4-10-7-9(8-12)5-6-11(10)13-2/h5-7,13H,3-4H2,1-2H3
InChIKeySLZRGWXBIVGFRU-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.55
Rot. Bonds3

About 4-(methylamino)-3-propylbenzonitrile

4-(methylamino)-3-propylbenzonitrile (PubChem CID 145178968) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-(methylamino)-3-propylbenzonitrile.

Molecular Properties

Compound Name4-(methylamino)-3-propylbenzonitrile
PubChem CID145178968
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-(methylamino)-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1NC
InChIInChI=1S/C11H14N2/c1-3-4-10-7-9(8-12)5-6-11(10)13-2/h5-7,13H,3-4H2,1-2H3
InChIKeySLZRGWXBIVGFRU-UHFFFAOYSA-N
XLogP2.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-propylbenzonitrile?
The IUPAC name of 4-(methylamino)-3-propylbenzonitrile (CID 145178968) is 4-(methylamino)-3-propylbenzonitrile.
What is the SMILES notation for 4-(methylamino)-3-propylbenzonitrile?
The canonical SMILES for 4-(methylamino)-3-propylbenzonitrile is CCCc1cc(C#N)ccc1NC.
What is the InChIKey of 4-(methylamino)-3-propylbenzonitrile?
The InChIKey is SLZRGWXBIVGFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-4-10-7-9(8-12)5-6-11(10)13-2/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 4-(methylamino)-3-propylbenzonitrile?
4-(methylamino)-3-propylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-propylbenzonitrile is sourced from PubChem (CID 145178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).