3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile

C13H25N3 — CID 114763078

IUPAC3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile
SMILESCNC1CCC(N(CCC#N)C(C)C)CC1
InChIInChI=1S/C13H25N3/c1-11(2)16(10-4-9-14)13-7-5-12(15-3)6-8-13/h11-13,15H,4-8,10H2,1-3H3
InChIKeyNDYPFQGBNUURDK-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.14
Rot. Bonds5

About 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile

3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile (PubChem CID 114763078) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile
PubChem CID114763078
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile
SMILESCNC1CCC(N(CCC#N)C(C)C)CC1
InChIInChI=1S/C13H25N3/c1-11(2)16(10-4-9-14)13-7-5-12(15-3)6-8-13/h11-13,15H,4-8,10H2,1-3H3
InChIKeyNDYPFQGBNUURDK-UHFFFAOYSA-N
XLogP2.14
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile (CID 114763078) is 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile is CNC1CCC(N(CCC#N)C(C)C)CC1.
What is the InChIKey of 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile?
The InChIKey is NDYPFQGBNUURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-11(2)16(10-4-9-14)13-7-5-12(15-3)6-8-13/h11-13,15H,4-8,10H2,1-3H3.
What are the key properties of 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile?
3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylamino)cyclohexyl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 114763078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).