3-[2-(propan-2-ylamino)ethyl]benzonitrile

C12H16N2 — CID 64865789

IUPAC3-[2-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NCCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-10(2)14-7-6-11-4-3-5-12(8-11)9-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyQRWOABBGXQMKHH-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.10
Rot. Bonds4

About 3-[2-(propan-2-ylamino)ethyl]benzonitrile

3-[2-(propan-2-ylamino)ethyl]benzonitrile (PubChem CID 64865789) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[2-(propan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(propan-2-ylamino)ethyl]benzonitrile
PubChem CID64865789
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-[2-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NCCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-10(2)14-7-6-11-4-3-5-12(8-11)9-13/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyQRWOABBGXQMKHH-UHFFFAOYSA-N
XLogP2.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
3-propylbenzonitrile
CID 18415311
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(2-methylpropyl)benzonitrile
CID 19024755
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(2-fluoropropyl)benzonitrile
CID 117276196
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 3-[2-(propan-2-ylamino)ethyl]benzonitrile (CID 64865789) is 3-[2-(propan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(propan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(propan-2-ylamino)ethyl]benzonitrile is CC(C)NCCc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(propan-2-ylamino)ethyl]benzonitrile?
The InChIKey is QRWOABBGXQMKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-10(2)14-7-6-11-4-3-5-12(8-11)9-13/h3-5,8,10,14H,6-7H2,1-2H3.
What are the key properties of 3-[2-(propan-2-ylamino)ethyl]benzonitrile?
3-[2-(propan-2-ylamino)ethyl]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 64865789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).