2-[octyl(2-phenylethyl)amino]acetonitrile

C18H28N2 — CID 4554357

IUPAC2-[octyl(2-phenylethyl)amino]acetonitrile
SMILESCCCCCCCCN(CC#N)CCc1ccccc1
InChIInChI=1S/C18H28N2/c1-2-3-4-5-6-10-15-20(17-14-19)16-13-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13,15-17H2,1H3
InChIKeyIDYOYHGRBDZLOP-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.42
Rot. Bonds11

About 2-[octyl(2-phenylethyl)amino]acetonitrile

2-[octyl(2-phenylethyl)amino]acetonitrile (PubChem CID 4554357) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[octyl(2-phenylethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[octyl(2-phenylethyl)amino]acetonitrile
PubChem CID4554357
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-[octyl(2-phenylethyl)amino]acetonitrile
SMILESCCCCCCCCN(CC#N)CCc1ccccc1
InChIInChI=1S/C18H28N2/c1-2-3-4-5-6-10-15-20(17-14-19)16-13-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13,15-17H2,1H3
InChIKeyIDYOYHGRBDZLOP-UHFFFAOYSA-N
XLogP4.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
2-[ethyl(2-phenylethyl)amino]acetonitrile
CID 60970456
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
2-[propyl(2-pyridin-3-ylethyl)amino]acetonitrile
CID 63264561
2-[cyanomethyl(pentyl)amino]acetonitrile
CID 88709029
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
2-[propyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 55207049
N-oxido-N-(2-phenylethyl)icosan-1-amine
CID 122612786

Frequently Asked Questions

What is the IUPAC name of 2-[octyl(2-phenylethyl)amino]acetonitrile?
The IUPAC name of 2-[octyl(2-phenylethyl)amino]acetonitrile (CID 4554357) is 2-[octyl(2-phenylethyl)amino]acetonitrile.
What is the SMILES notation for 2-[octyl(2-phenylethyl)amino]acetonitrile?
The canonical SMILES for 2-[octyl(2-phenylethyl)amino]acetonitrile is CCCCCCCCN(CC#N)CCc1ccccc1.
What is the InChIKey of 2-[octyl(2-phenylethyl)amino]acetonitrile?
The InChIKey is IDYOYHGRBDZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-3-4-5-6-10-15-20(17-14-19)16-13-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13,15-17H2,1H3.
What are the key properties of 2-[octyl(2-phenylethyl)amino]acetonitrile?
2-[octyl(2-phenylethyl)amino]acetonitrile has a molecular weight of 272.44 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octyl(2-phenylethyl)amino]acetonitrile is sourced from PubChem (CID 4554357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).