3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile

C14H20BrN3 — CID 114380436

IUPAC3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(Br)cc1N
InChIInChI=1S/C14H20BrN3/c1-11(2)9-18(7-3-6-16)10-12-4-5-13(15)8-14(12)17/h4-5,8,11H,3,7,9-10,17H2,1-2H3
InChIKeyBLCFJMFIYIWFJQ-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.40
Rot. Bonds6

About 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile

3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 114380436) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
PubChem CID114380436
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(Br)cc1N
InChIInChI=1S/C14H20BrN3/c1-11(2)9-18(7-3-6-16)10-12-4-5-13(15)8-14(12)17/h4-5,8,11H,3,7,9-10,17H2,1-2H3
InChIKeyBLCFJMFIYIWFJQ-UHFFFAOYSA-N
XLogP3.40
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile (CID 114380436) is 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)Cc1ccc(Br)cc1N.
What is the InChIKey of 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is BLCFJMFIYIWFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-11(2)9-18(7-3-6-16)10-12-4-5-13(15)8-14(12)17/h4-5,8,11H,3,7,9-10,17H2,1-2H3.
What are the key properties of 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 310.24 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 114380436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).