3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile

C15H22N2 — CID 43775771

IUPAC3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)CC(C)NC(C)c1cccc(C#N)c1
InChIInChI=1S/C15H22N2/c1-11(2)8-12(3)17-13(4)15-7-5-6-14(9-15)10-16/h5-7,9,11-13,17H,8H2,1-4H3
InChIKeyORWCYBCINBIRAI-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.64
Rot. Bonds5

About 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile

3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile (PubChem CID 43775771) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
PubChem CID43775771
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)CC(C)NC(C)c1cccc(C#N)c1
InChIInChI=1S/C15H22N2/c1-11(2)8-12(3)17-13(4)15-7-5-6-14(9-15)10-16/h5-7,9,11-13,17H,8H2,1-4H3
InChIKeyORWCYBCINBIRAI-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 115905872
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 113352271
3-[1-(1-thiophen-2-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43783100
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 81364871

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile (CID 43775771) is 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile is CC(C)CC(C)NC(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile?
The InChIKey is ORWCYBCINBIRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11(2)8-12(3)17-13(4)15-7-5-6-14(9-15)10-16/h5-7,9,11-13,17H,8H2,1-4H3.
What are the key properties of 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile?
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 43775771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).