4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile

C16H24N2 — CID 115231882

IUPAC4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
SMILESCC(C)(C)c1ccc(CCNCCCC#N)cc1
InChIInChI=1S/C16H24N2/c1-16(2,3)15-8-6-14(7-9-15)10-13-18-12-5-4-11-17/h6-9,18H,4-5,10,12-13H2,1-3H3
InChIKeyXBPFVMQENJHCQI-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile

4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile (PubChem CID 115231882) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
PubChem CID115231882
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
SMILESCC(C)(C)c1ccc(CCNCCCC#N)cc1
InChIInChI=1S/C16H24N2/c1-16(2,3)15-8-6-14(7-9-15)10-13-18-12-5-4-11-17/h6-9,18H,4-5,10,12-13H2,1-3H3
InChIKeyXBPFVMQENJHCQI-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
4-[2-(4-phenylphenyl)ethylamino]butanenitrile
CID 115231915
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
CID 116991828
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile (CID 115231882) is 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile is CC(C)(C)c1ccc(CCNCCCC#N)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile?
The InChIKey is XBPFVMQENJHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-16(2,3)15-8-6-14(7-9-15)10-13-18-12-5-4-11-17/h6-9,18H,4-5,10,12-13H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile?
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile is sourced from PubChem (CID 115231882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).