3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile

C16H24N2O — CID 115231351

IUPAC3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
SMILESCC(C)Oc1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C16H24N2O/c1-13(2)19-15-8-6-14(7-9-15)16(3,4)12-18-11-5-10-17/h6-9,13,18H,5,11-12H2,1-4H3
InChIKeySWQZBABGCTZDNZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.25
Rot. Bonds7

About 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile

3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile (PubChem CID 115231351) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
PubChem CID115231351
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
SMILESCC(C)Oc1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C16H24N2O/c1-13(2)19-15-8-6-14(7-9-15)16(3,4)12-18-11-5-10-17/h6-9,13,18H,5,11-12H2,1-4H3
InChIKeySWQZBABGCTZDNZ-UHFFFAOYSA-N
XLogP3.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.25
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-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
N'-[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]methanediamine
CID 115226389
[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol
CID 115228565
2-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]acetaldehyde
CID 115223542
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
2,4-dimethyl-N-propan-2-yl-4-(4-propan-2-yloxyphenyl)pentan-2-amine
CID 166818197
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile?
The IUPAC name of 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile (CID 115231351) is 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile is CC(C)Oc1ccc(C(C)(C)CNCCC#N)cc1.
What is the InChIKey of 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile?
The InChIKey is SWQZBABGCTZDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(2)19-15-8-6-14(7-9-15)16(3,4)12-18-11-5-10-17/h6-9,13,18H,5,11-12H2,1-4H3.
What are the key properties of 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile?
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile is sourced from PubChem (CID 115231351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).