4-amino-3-butylbenzonitrile

C11H14N2 — CID 165437908

IUPAC4-amino-3-butylbenzonitrile
SMILESCCCCc1cc(C#N)ccc1N
InChIInChI=1S/C11H14N2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13/h5-7H,2-4,13H2,1H3
InChIKeyIURNQDIUSSHSFH-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.48
Rot. Bonds3

About 4-amino-3-butylbenzonitrile

4-amino-3-butylbenzonitrile (PubChem CID 165437908) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-amino-3-butylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-butylbenzonitrile
PubChem CID165437908
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-amino-3-butylbenzonitrile
SMILESCCCCc1cc(C#N)ccc1N
InChIInChI=1S/C11H14N2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13/h5-7H,2-4,13H2,1H3
InChIKeyIURNQDIUSSHSFH-UHFFFAOYSA-N
XLogP2.48
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
3-butyl-4-nitrobenzonitrile
CID 121217279
4-bromo-2-butylaniline
CID 23053370
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
3-butyl-1-benzothiophene-5-carbonitrile
CID 10703901
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
2-butyl-4-phenylaniline
CID 24835781
2-butyl-1-benzofuran-5-carbonitrile
CID 69361525
4-amino-3-methylbenzonitrile
CID 7010316
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
4-fluoro-2-heptylaniline
CID 67191637

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-butylbenzonitrile?
The IUPAC name of 4-amino-3-butylbenzonitrile (CID 165437908) is 4-amino-3-butylbenzonitrile.
What is the SMILES notation for 4-amino-3-butylbenzonitrile?
The canonical SMILES for 4-amino-3-butylbenzonitrile is CCCCc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-butylbenzonitrile?
The InChIKey is IURNQDIUSSHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13/h5-7H,2-4,13H2,1H3.
What are the key properties of 4-amino-3-butylbenzonitrile?
4-amino-3-butylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-butylbenzonitrile is sourced from PubChem (CID 165437908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).