2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile

C12H14Cl2N2 — CID 65317662

IUPAC2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-9(2)16(6-5-15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,6,8H2,1-2H3
InChIKeyPWTLPLGFRXFGLZ-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.73
Rot. Bonds4

About 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile

2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile (PubChem CID 65317662) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
PubChem CID65317662
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-9(2)16(6-5-15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,6,8H2,1-2H3
InChIKeyPWTLPLGFRXFGLZ-UHFFFAOYSA-N
XLogP3.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
2-[(2-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047660
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 78983119
2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047839
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
2-amino-N-[(2,5-dichlorophenyl)methyl]-N-propan-2-ylacetamide
CID 66568195
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
4-[(2,5-dichlorophenyl)methyl-methylamino]benzonitrile
CID 65317327
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile (CID 65317662) is 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile is CC(C)N(CC#N)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile?
The InChIKey is PWTLPLGFRXFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-9(2)16(6-5-15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,6,8H2,1-2H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile?
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile has a molecular weight of 257.16 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile is sourced from PubChem (CID 65317662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).