2-[2-[(dibutylamino)methyl]phenyl]acetonitrile

C17H26N2 — CID 82135603

IUPAC2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
SMILESCCCCN(CCCC)Cc1ccccc1CC#N
InChIInChI=1S/C17H26N2/c1-3-5-13-19(14-6-4-2)15-17-10-8-7-9-16(17)11-12-18/h7-10H,3-6,11,13-15H2,1-2H3
InChIKeyZZRFCYJXBZVOQU-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.15
Rot. Bonds9

About 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile

2-[2-[(dibutylamino)methyl]phenyl]acetonitrile (PubChem CID 82135603) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
PubChem CID82135603
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
SMILESCCCCN(CCCC)Cc1ccccc1CC#N
InChIInChI=1S/C17H26N2/c1-3-5-13-19(14-6-4-2)15-17-10-8-7-9-16(17)11-12-18/h7-10H,3-6,11,13-15H2,1-2H3
InChIKeyZZRFCYJXBZVOQU-UHFFFAOYSA-N
XLogP4.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyltrimethylammonium chloride
CID 5963
Benzyldimethyltetradecylammonium chloride
CID 8755
N,N-Dimethylbenzylamine
CID 7681
Benzododecinium Bromide
CID 23705
Azapetine
CID 8966
Benzyl triethylammonium chloride
CID 66133
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
Myristalkonium ion
CID 8756

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile (CID 82135603) is 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile is CCCCN(CCCC)Cc1ccccc1CC#N.
What is the InChIKey of 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile?
The InChIKey is ZZRFCYJXBZVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-3-5-13-19(14-6-4-2)15-17-10-8-7-9-16(17)11-12-18/h7-10H,3-6,11,13-15H2,1-2H3.
What are the key properties of 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile?
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile has a molecular weight of 258.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dibutylamino)methyl]phenyl]acetonitrile is sourced from PubChem (CID 82135603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).