2-(3-bromophenyl)-2-(methylamino)acetonitrile

C9H9BrN2 — CID 43114986

IUPAC2-(3-bromophenyl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cccc(Br)c1
InChIInChI=1S/C9H9BrN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3
InChIKeySYBQCHLETGVGHF-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.23
Rot. Bonds2

About 2-(3-bromophenyl)-2-(methylamino)acetonitrile

2-(3-bromophenyl)-2-(methylamino)acetonitrile (PubChem CID 43114986) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(methylamino)acetonitrile
PubChem CID43114986
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name2-(3-bromophenyl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cccc(Br)c1
InChIInChI=1S/C9H9BrN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3
InChIKeySYBQCHLETGVGHF-UHFFFAOYSA-N
XLogP2.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
1-bromo-1-(3-bromophenyl)-N-methylmethanamine
CID 116961987
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 51675216
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(4-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 43364618
N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
CID 124596753
1-(3-bromophenyl)-1-N-methylpropane-1,2-diamine
CID 116948153

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(3-bromophenyl)-2-(methylamino)acetonitrile (CID 43114986) is 2-(3-bromophenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-(methylamino)acetonitrile is CNC(C#N)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(methylamino)acetonitrile?
The InChIKey is SYBQCHLETGVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3.
What are the key properties of 2-(3-bromophenyl)-2-(methylamino)acetonitrile?
2-(3-bromophenyl)-2-(methylamino)acetonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 43114986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).