2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile

C16H24N2O — CID 103284840

IUPAC2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
SMILESCCCC(C)COCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-3-7-14(2)12-19-11-10-16(18,13-17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-12,18H2,1-2H3
InChIKeyMZSFBTBUKPNPSJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.21
Rot. Bonds8

About 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile

2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile (PubChem CID 103284840) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
PubChem CID103284840
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
SMILESCCCC(C)COCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-3-7-14(2)12-19-11-10-16(18,13-17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-12,18H2,1-2H3
InChIKeyMZSFBTBUKPNPSJ-UHFFFAOYSA-N
XLogP3.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
2-amino-4-(2-cyclopropylethoxy)-2-phenylbutanenitrile
CID 114157788
2-amino-2-methyl-5-(2-methylpentoxy)pentanenitrile
CID 103284783
2-amino-4-[ethyl(propan-2-yl)amino]-2-phenylbutanenitrile
CID 116692380
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
2-[2-(2-methylpentoxy)ethoxy]benzonitrile
CID 103283780
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-(2-methylpentoxy)-1-phenylethanamine
CID 103283488
3-(2-methylpentoxy)-1-phenylpropan-1-ol
CID 103284714
2-amino-2-methyl-4-(2-methylpentoxy)butan-1-ol
CID 103286028
2-amino-4-(oxolan-2-ylmethoxy)-2-phenylbutanenitrile
CID 116692825
2-amino-2-phenyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanenitrile
CID 116692474

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile (CID 103284840) is 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile is CCCC(C)COCCC(N)(C#N)c1ccccc1.
What is the InChIKey of 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile?
The InChIKey is MZSFBTBUKPNPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-7-14(2)12-19-11-10-16(18,13-17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-12,18H2,1-2H3.
What are the key properties of 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile?
2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile is sourced from PubChem (CID 103284840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).