2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile

C16H25N3 — CID 79662187

IUPAC2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile
SMILESCCCN(CC(C)(C)CN)c1cc(C)ccc1C#N
InChIInChI=1S/C16H25N3/c1-5-8-19(12-16(3,4)11-18)15-9-13(2)6-7-14(15)10-17/h6-7,9H,5,8,11-12,18H2,1-4H3
InChIKeyKHDFSQWZEHBCCZ-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile

2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile (PubChem CID 79662187) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile
PubChem CID79662187
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile
SMILESCCCN(CC(C)(C)CN)c1cc(C)ccc1C#N
InChIInChI=1S/C16H25N3/c1-5-8-19(12-16(3,4)11-18)15-9-13(2)6-7-14(15)10-17/h6-7,9H,5,8,11-12,18H2,1-4H3
InChIKeyKHDFSQWZEHBCCZ-UHFFFAOYSA-N
XLogP3.07
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile (CID 79662187) is 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile is CCCN(CC(C)(C)CN)c1cc(C)ccc1C#N.
What is the InChIKey of 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile?
The InChIKey is KHDFSQWZEHBCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-5-8-19(12-16(3,4)11-18)15-9-13(2)6-7-14(15)10-17/h6-7,9H,5,8,11-12,18H2,1-4H3.
What are the key properties of 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile?
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile has a molecular weight of 259.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile is sourced from PubChem (CID 79662187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).