2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

C16H23BrN2 — CID 115254745

IUPAC2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccccc1Br
InChIInChI=1S/C16H23BrN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3
InChIKeyCBOCHZVSFSYRIY-UHFFFAOYSA-N
MW323.28 g/mol
LogP4.11
Rot. Bonds6

About 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (PubChem CID 115254745) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
PubChem CID115254745
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccccc1Br
InChIInChI=1S/C16H23BrN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3
InChIKeyCBOCHZVSFSYRIY-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254735
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122528
2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254728
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726
1-N-[2-(2-bromophenyl)-2-methylpropyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222592
1-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]cyclopropan-1-amine
CID 115257165
2-methyl-2-(2-methylphenyl)-N-(2-methylpropyl)propan-1-amine
CID 62596032
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]butanenitrile
CID 115254196
1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
3-(2-bromophenyl)-3,4-dimethylpentanenitrile
CID 54075785
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
2-(2-bromophenyl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210084

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (CID 115254745) is 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CNCC(C)(C)c1ccccc1Br.
What is the InChIKey of 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The InChIKey is CBOCHZVSFSYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3.
What are the key properties of 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile has a molecular weight of 323.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).