2-chloro-3-(dibutylamino)propanenitrile

C11H21ClN2 — CID 112704081

IUPAC2-chloro-3-(dibutylamino)propanenitrile
SMILESCCCCN(CCCC)CC(Cl)C#N
InChIInChI=1S/C11H21ClN2/c1-3-5-7-14(8-6-4-2)10-11(12)9-13/h11H,3-8,10H2,1-2H3
InChIKeyAKLWWVLJWGQNLD-UHFFFAOYSA-N
MW216.76 g/mol
LogP3.02
Rot. Bonds8

About 2-chloro-3-(dibutylamino)propanenitrile

2-chloro-3-(dibutylamino)propanenitrile (PubChem CID 112704081) has the molecular formula C11H21ClN2 and a molecular weight of 216.76 g/mol. Its IUPAC name is 2-chloro-3-(dibutylamino)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(dibutylamino)propanenitrile
PubChem CID112704081
Molecular FormulaC11H21ClN2
Molecular Weight216.76 g/mol
Exact Mass216.14
IUPAC Name2-chloro-3-(dibutylamino)propanenitrile
SMILESCCCCN(CCCC)CC(Cl)C#N
InChIInChI=1S/C11H21ClN2/c1-3-5-7-14(8-6-4-2)10-11(12)9-13/h11H,3-8,10H2,1-2H3
InChIKeyAKLWWVLJWGQNLD-UHFFFAOYSA-N
XLogP3.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.76
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(2,3-dichloropropyl)butan-1-amine;hydrochloride
CID 138396609
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533
N-butyl-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 58574228
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
3-[butyl(2-hydroxyethyl)amino]-2-phenylpropanenitrile
CID 64537660
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
N,N-diethylbutan-1-amine;N,N-diethylpropan-1-amine
CID 160933502
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(dibutylamino)propanenitrile?
The IUPAC name of 2-chloro-3-(dibutylamino)propanenitrile (CID 112704081) is 2-chloro-3-(dibutylamino)propanenitrile.
What is the SMILES notation for 2-chloro-3-(dibutylamino)propanenitrile?
The canonical SMILES for 2-chloro-3-(dibutylamino)propanenitrile is CCCCN(CCCC)CC(Cl)C#N.
What is the InChIKey of 2-chloro-3-(dibutylamino)propanenitrile?
The InChIKey is AKLWWVLJWGQNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2/c1-3-5-7-14(8-6-4-2)10-11(12)9-13/h11H,3-8,10H2,1-2H3.
What are the key properties of 2-chloro-3-(dibutylamino)propanenitrile?
2-chloro-3-(dibutylamino)propanenitrile has a molecular weight of 216.76 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(dibutylamino)propanenitrile is sourced from PubChem (CID 112704081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).