3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile

C17H26N2 — CID 102903956

IUPAC3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
SMILESCC(NCC(C(C)C)C(C)C)c1cccc(C#N)c1
InChIInChI=1S/C17H26N2/c1-12(2)17(13(3)4)11-19-14(5)16-8-6-7-15(9-16)10-18/h6-9,12-14,17,19H,11H2,1-5H3
InChIKeyXPEOFAFZCSDUKG-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.14
Rot. Bonds6

About 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile

3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile (PubChem CID 102903956) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
PubChem CID102903956
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
SMILESCC(NCC(C(C)C)C(C)C)c1cccc(C#N)c1
InChIInChI=1S/C17H26N2/c1-12(2)17(13(3)4)11-19-14(5)16-8-6-7-15(9-16)10-18/h6-9,12-14,17,19H,11H2,1-5H3
InChIKeyXPEOFAFZCSDUKG-UHFFFAOYSA-N
XLogP4.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 130736059
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CID 63990931
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
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3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
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3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile (CID 102903956) is 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile is CC(NCC(C(C)C)C(C)C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile?
The InChIKey is XPEOFAFZCSDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-12(2)17(13(3)4)11-19-14(5)16-8-6-7-15(9-16)10-18/h6-9,12-14,17,19H,11H2,1-5H3.
What are the key properties of 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile?
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile has a molecular weight of 258.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 102903956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).