4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile

C14H19BrN2O — CID 65249013

IUPAC4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile
SMILESCOCc1c(Br)cccc1NCCC(C)(C)C#N
InChIInChI=1S/C14H19BrN2O/c1-14(2,10-16)7-8-17-13-6-4-5-12(15)11(13)9-18-3/h4-6,17H,7-9H2,1-3H3
InChIKeyHHEHUIXJKGHXTI-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.95
Rot. Bonds6

About 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile

4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile (PubChem CID 65249013) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile
PubChem CID65249013
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile
SMILESCOCc1c(Br)cccc1NCCC(C)(C)C#N
InChIInChI=1S/C14H19BrN2O/c1-14(2,10-16)7-8-17-13-6-4-5-12(15)11(13)9-18-3/h4-6,17H,7-9H2,1-3H3
InChIKeyHHEHUIXJKGHXTI-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525098
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 63491176
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
CID 61167751
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
CID 61167558
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
CID 61167539

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile (CID 65249013) is 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile is COCc1c(Br)cccc1NCCC(C)(C)C#N.
What is the InChIKey of 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile?
The InChIKey is HHEHUIXJKGHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2,10-16)7-8-17-13-6-4-5-12(15)11(13)9-18-3/h4-6,17H,7-9H2,1-3H3.
What are the key properties of 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile?
4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(methoxymethyl)anilino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).