4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile

C15H19BrN2O — CID 114901661

IUPAC4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile
SMILESCOCCN(c1cc(Br)ccc1C#N)C(C)C1CC1
InChIInChI=1S/C15H19BrN2O/c1-11(12-3-4-12)18(7-8-19-2)15-9-14(16)6-5-13(15)10-17/h5-6,9,11-12H,3-4,7-8H2,1-2H3
InChIKeyBXMWXQJFYGRHAO-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.57
Rot. Bonds6

About 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile

4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile (PubChem CID 114901661) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile
PubChem CID114901661
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile
SMILESCOCCN(c1cc(Br)ccc1C#N)C(C)C1CC1
InChIInChI=1S/C15H19BrN2O/c1-11(12-3-4-12)18(7-8-19-2)15-9-14(16)6-5-13(15)10-17/h5-6,9,11-12H,3-4,7-8H2,1-2H3
InChIKeyBXMWXQJFYGRHAO-UHFFFAOYSA-N
XLogP3.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile (CID 114901661) is 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile is COCCN(c1cc(Br)ccc1C#N)C(C)C1CC1.
What is the InChIKey of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile?
The InChIKey is BXMWXQJFYGRHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11(12-3-4-12)18(7-8-19-2)15-9-14(16)6-5-13(15)10-17/h5-6,9,11-12H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile?
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile is sourced from PubChem (CID 114901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).