3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile

C12H25N3 — CID 3022998

IUPAC3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile
SMILESCC(CCCCN)C(C)(C)NCCC#N
InChIInChI=1S/C12H25N3/c1-11(7-4-5-8-13)12(2,3)15-10-6-9-14/h11,15H,4-8,10,13H2,1-3H3
InChIKeyMBZWKHVKQKPTFN-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.03
Rot. Bonds8

About 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile

3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile (PubChem CID 3022998) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile
PubChem CID3022998
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile
SMILESCC(CCCCN)C(C)(C)NCCC#N
InChIInChI=1S/C12H25N3/c1-11(7-4-5-8-13)12(2,3)15-10-6-9-14/h11,15H,4-8,10,13H2,1-3H3
InChIKeyMBZWKHVKQKPTFN-UHFFFAOYSA-N
XLogP2.03
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile (CID 3022998) is 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile is CC(CCCCN)C(C)(C)NCCC#N.
What is the InChIKey of 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile?
The InChIKey is MBZWKHVKQKPTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-11(7-4-5-8-13)12(2,3)15-10-6-9-14/h11,15H,4-8,10,13H2,1-3H3.
What are the key properties of 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile?
3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile has a molecular weight of 211.35 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile is sourced from PubChem (CID 3022998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).