2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile

C17H19BrN2O — CID 69138616

IUPAC2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile
SMILESCCCCNCc1ccc2c(Br)c(OCC#N)ccc2c1
InChIInChI=1S/C17H19BrN2O/c1-2-3-9-20-12-13-4-6-15-14(11-13)5-7-16(17(15)18)21-10-8-19/h4-7,11,20H,2-3,9-10,12H2,1H3
InChIKeyRQEUGCMKPZWURW-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.39
Rot. Bonds7

About 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile

2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile (PubChem CID 69138616) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile
PubChem CID69138616
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile
SMILESCCCCNCc1ccc2c(Br)c(OCC#N)ccc2c1
InChIInChI=1S/C17H19BrN2O/c1-2-3-9-20-12-13-4-6-15-14(11-13)5-7-16(17(15)18)21-10-8-19/h4-7,11,20H,2-3,9-10,12H2,1H3
InChIKeyRQEUGCMKPZWURW-UHFFFAOYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile (CID 69138616) is 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile is CCCCNCc1ccc2c(Br)c(OCC#N)ccc2c1.
What is the InChIKey of 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile?
The InChIKey is RQEUGCMKPZWURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-2-3-9-20-12-13-4-6-15-14(11-13)5-7-16(17(15)18)21-10-8-19/h4-7,11,20H,2-3,9-10,12H2,1H3.
What are the key properties of 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile?
2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile has a molecular weight of 347.26 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-6-(butylaminomethyl)naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 69138616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).