3-(cyclopropylmethylamino)propanenitrile

C7H12N2 — CID 18348907

IUPAC3-(cyclopropylmethylamino)propanenitrile
SMILESN#CCCNCC1CC1
InChIInChI=1S/C7H12N2/c8-4-1-5-9-6-7-2-3-7/h7,9H,1-3,5-6H2
InChIKeyTXBNHIOKNSJQMO-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.90
Rot. Bonds4

About 3-(cyclopropylmethylamino)propanenitrile

3-(cyclopropylmethylamino)propanenitrile (PubChem CID 18348907) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)propanenitrile.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)propanenitrile
PubChem CID18348907
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-(cyclopropylmethylamino)propanenitrile
SMILESN#CCCNCC1CC1
InChIInChI=1S/C7H12N2/c8-4-1-5-9-6-7-2-3-7/h7,9H,1-3,5-6H2
InChIKeyTXBNHIOKNSJQMO-UHFFFAOYSA-N
XLogP0.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)propanenitrile?
The IUPAC name of 3-(cyclopropylmethylamino)propanenitrile (CID 18348907) is 3-(cyclopropylmethylamino)propanenitrile.
What is the SMILES notation for 3-(cyclopropylmethylamino)propanenitrile?
The canonical SMILES for 3-(cyclopropylmethylamino)propanenitrile is N#CCCNCC1CC1.
What is the InChIKey of 3-(cyclopropylmethylamino)propanenitrile?
The InChIKey is TXBNHIOKNSJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c8-4-1-5-9-6-7-2-3-7/h7,9H,1-3,5-6H2.
What are the key properties of 3-(cyclopropylmethylamino)propanenitrile?
3-(cyclopropylmethylamino)propanenitrile has a molecular weight of 124.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)propanenitrile is sourced from PubChem (CID 18348907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).