4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile

C13H15BrN2 — CID 170496846

IUPAC4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1cc(C#N)ccc1CBr
InChIInChI=1S/C13H15BrN2/c1-16-7-3-2-4-12-8-11(10-15)5-6-13(12)9-14/h2,4-6,8,16H,3,7,9H2,1H3
InChIKeyYITWIBCNKHJFBK-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.08
Rot. Bonds5

About 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile

4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile (PubChem CID 170496846) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile
PubChem CID170496846
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1cc(C#N)ccc1CBr
InChIInChI=1S/C13H15BrN2/c1-16-7-3-2-4-12-8-11(10-15)5-6-13(12)9-14/h2,4-6,8,16H,3,7,9H2,1H3
InChIKeyYITWIBCNKHJFBK-UHFFFAOYSA-N
XLogP3.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
CID 170500235
4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
CID 170496210
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
CID 170496128
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
CID 170495703
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
4-chloro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495346
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
4-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile?
The IUPAC name of 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile (CID 170496846) is 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile?
The canonical SMILES for 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile is CNCCC=Cc1cc(C#N)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile?
The InChIKey is YITWIBCNKHJFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-16-7-3-2-4-12-8-11(10-15)5-6-13(12)9-14/h2,4-6,8,16H,3,7,9H2,1H3.
What are the key properties of 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile?
4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile is sourced from PubChem (CID 170496846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).