5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile

C17H27N3 — CID 65255927

IUPAC5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
SMILESCC(C)N(CCCC(C)(C)C#N)Cc1cccc(N)c1
InChIInChI=1S/C17H27N3/c1-14(2)20(10-6-9-17(3,4)13-18)12-15-7-5-8-16(19)11-15/h5,7-8,11,14H,6,9-10,12,19H2,1-4H3
InChIKeyHFHJOZJATADFDO-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.81
Rot. Bonds7

About 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile

5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile (PubChem CID 65255927) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
PubChem CID65255927
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
SMILESCC(C)N(CCCC(C)(C)C#N)Cc1cccc(N)c1
InChIInChI=1S/C17H27N3/c1-14(2)20(10-6-9-17(3,4)13-18)12-15-7-5-8-16(19)11-15/h5,7-8,11,14H,6,9-10,12,19H2,1-4H3
InChIKeyHFHJOZJATADFDO-UHFFFAOYSA-N
XLogP3.81
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile (CID 65255927) is 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile is CC(C)N(CCCC(C)(C)C#N)Cc1cccc(N)c1.
What is the InChIKey of 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile?
The InChIKey is HFHJOZJATADFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-14(2)20(10-6-9-17(3,4)13-18)12-15-7-5-8-16(19)11-15/h5,7-8,11,14H,6,9-10,12,19H2,1-4H3.
What are the key properties of 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile?
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).