3-(5-methylhexan-2-ylamino)propanenitrile

C10H20N2 — CID 43183224

IUPAC3-(5-methylhexan-2-ylamino)propanenitrile
SMILESCC(C)CCC(C)NCCC#N
InChIInChI=1S/C10H20N2/c1-9(2)5-6-10(3)12-8-4-7-11/h9-10,12H,4-6,8H2,1-3H3
InChIKeyOTDLYNWKJBEIIA-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.31
Rot. Bonds6

About 3-(5-methylhexan-2-ylamino)propanenitrile

3-(5-methylhexan-2-ylamino)propanenitrile (PubChem CID 43183224) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-(5-methylhexan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(5-methylhexan-2-ylamino)propanenitrile
PubChem CID43183224
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name3-(5-methylhexan-2-ylamino)propanenitrile
SMILESCC(C)CCC(C)NCCC#N
InChIInChI=1S/C10H20N2/c1-9(2)5-6-10(3)12-8-4-7-11/h9-10,12H,4-6,8H2,1-3H3
InChIKeyOTDLYNWKJBEIIA-UHFFFAOYSA-N
XLogP2.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.31
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-(5-methylhexan-2-ylamino)propanenitrile?
The IUPAC name of 3-(5-methylhexan-2-ylamino)propanenitrile (CID 43183224) is 3-(5-methylhexan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(5-methylhexan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(5-methylhexan-2-ylamino)propanenitrile is CC(C)CCC(C)NCCC#N.
What is the InChIKey of 3-(5-methylhexan-2-ylamino)propanenitrile?
The InChIKey is OTDLYNWKJBEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-9(2)5-6-10(3)12-8-4-7-11/h9-10,12H,4-6,8H2,1-3H3.
What are the key properties of 3-(5-methylhexan-2-ylamino)propanenitrile?
3-(5-methylhexan-2-ylamino)propanenitrile has a molecular weight of 168.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-ylamino)propanenitrile is sourced from PubChem (CID 43183224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).